Basic information
- CAS
2599837-57-5- Standard SMILES
CCCCCCCCCCCc1c(C=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=O)sc6c5n(CC(CCCCCCCC)CCCCCCCCCC)c4c3n(CC(CCCCCCCC)CCCCCCCCCC)c21- InChIKey
DACYCKBNHBWGRY-UHFFFAOYSA-N- Molecular formula
- C82H130N4O2S5
- Average molar mass
- 1,364.3 g/mol
Names & identifiers
- Preferred name
- 12,13-Dihydro-12,13-bis(2-octyldodecyl)-3,9-diundecyldithieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-e:2',3'-g][2,1,3]benzothiadiazole-2,10-dicarboxaldehyde
- IUPAC
- 3,27-bis(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7,23-dicarbaldehyde
- English name
- Dithieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-e:2',3'-g][2,1,3]benzothiadiazole-2,10-dicarboxaldehyde, 12,13-dihydro-12,13-bis(2-octyldodecyl)-3,9-diundecyl-
- Molecular formula
- C82H130N4O2S5
- Molecular weight
- 1364.27
Names & synonyms
2599837-57-512,13-Dihydro-12,13-bis(2-octyldodecyl)-3,9-diundecyldithieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-e:2',3'-g][2,1,3]benzothiadiazole-2,10-dicarboxaldehydeY6-C8C12-2CHO12,13-Bis(2-octyldodecyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-g]thieno[2',3':4,5]thieno[3,2-b]indole-2,10-dicarbaldehyde3,27-bis(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene-7,23-dicarbaldehydeSCHEMBL25896347C82H130N4O2S5G76292F98842612,13-dihydro-12,13-dis (2-octyldodecyl-3,9-undecyl dithiopheno [2 ', 3 ': 4 ', 5 '] thiopheno [2 ', 3 ': 4,5] pyrrolo [3,2-e: 2 ', 3 ' - g] [2,1,3] benzothiadiazo-2,10- formaldehyde12-(nonadecan-9-yl)-13-(2-octyldodecyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2'',3'':4',5']thieno[2',3':4,5]pyrrolo[3,2-g]thieno[2',3':4,5]thieno[3,2-b]indole-2,10-dicarbaldehyde
Properties
Computed structural properties
- XLogP
- 35.4
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 58
- Heavy atoms
- 93
- Formal charge
- 0
- Complexity
- 1,810
Physicochemical properties
- Boiling point
- 1120.8 · 1120.8±65.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- -1.24 · -1.24±0.30(Predicted)
- Appearance
- Yellow to orange Oil
- InChIKey
- DACYCKBNHBWGRY-UHFFFAOYSA-N
- SMILES
- C(N1C2C3SC(C=O)=C(CCCCCCCCCCC)C=3SC=2C2C3=NSN=C3C3C4SC5C(CCCCCCCCCCC)=C(C=O)SC=5C=4N(CC(CCCCCCCC)CCCCCCCCCC)C=3C1=2)C(CCCCCCCC)CCCCCCCCCC
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers15 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
杭州奥得科技有限公司0571-88772972-0 15057128248 · [email protected]
深圳睿迅光电材料科技有限公司0755-26718755; 15889762949 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
深圳睿迅光电材料科技有限公司0755-26718755 13266723223 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
河南普赛化工产品有限公司0371-60919097 15378766539 · [email protected]
湖南嘉航医药科技有限公司85567275 18932438858 · [email protected]
南京知研科技有限公司15365097539 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
西安科展生物科技有限公司18729005399 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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