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6,15,24,33-Tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-icosaene

HCID 435338
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
35984-93-1
Standard SMILES
CC(C)(C)c1ccc2c(c1)C1=NC2=NC2=NC(=NC3=NC(=NC4=NC(=N1)c1ccc(C(C)(C)C)cc14)c1ccc(C(C)(C)C)cc13)c1ccc(C(C)(C)C)cc12
InChIKey
NNQWYGKROBKYQC-UHFFFAOYSA-N
Molecular formula
C48H48N8
Average molar mass
736.9 g/mol
Monoisotopic mass
736.40019357

Names & identifiers

Preferred name
6,15,24,33-Tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-icosaene
IUPAC
6,15,24,33-tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-icosaene
English name
2,9,16,23-TETRA-TERT-BUTYL-29H,31H-PHTHALOCYANINE
Molecular formula
C48H50N8
Molecular weight
738.96

Names & synonyms

NSC3679406,15,24,33-Tetratert-butyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-icosaeneSCHEMBL22635140NSC-3679402,9,16,23-Tetra-t-butyl-29h-31h-phthalocyanine2,9,16,23-TETRA-TERT-BUTYL-29H,31H-PHTHALOCYANINE29H,31H-Phthalocyanine, 2,9,16,23-tetrakis(1,1-dimethylethyl)-2,9,16,23-Tetra-tert-butyl-29H,31H-phthalocyanine Dye content 97 %2,9,16,23-Tetra-tert-butyl-29H,31H-phthalocyanine

Database identifiers

CAS
35984-93-1
PubChem CID
435338
Nikkaji
J3.159.741B

Properties

Computed structural properties

XLogP
12.2
Topological polar surface area
98.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
4
Heavy atoms
56
Formal charge
0
Complexity
1,600

Physicochemical properties

Melting point
300 °C · >300 °C (lit.)
Density
1.222 · 1.222±0.06 g/cm3(Predicted)
form
solid
λmax
695 nm · 695 nm
InChIKey
NNQWYGKROBKYQC-UHFFFAOYSA-N
SMILES
C1C2=C(C3N([H])C2=NC2=NC(C4=C2C=CC(C(C)(C)C)=C4)=NC2N([H])C(=C4C=2C=CC(C(C)(C)C)=C4)N=C2N=C(C4=C2C=CC(C(C)(C)C)=C4)N=3)C=CC=1C(C)(C)C |c:23,41,t:7,57|
UNSPSC Code
12352103 · 12352103
NACRES
23 · NA.23
WGK Germany
3 · 3
Storage Class
11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk
3
Storage Class
11 - Combustible Solids

Chemistry & industry

Applications

Uses2,9,16,23-Tetratert-butyl-29H,31H-phthalocyanine can be used as a phthalocyanine dye.

Suppliers16 total

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海市凯瑜琳医药科技有限公司021-18721936-595 18721936595 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
苏州卓欣雅科技有限公司18506228039 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
淄博航宇生物科技发展有限公司+86-0533-2185556 +86-15965530500 · [email protected]

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Compound notes

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