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14,26-Diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),4,6(26),8,10,12,15,17,19,21(25),22-dodecaene

HCID 178762299
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Basic information

CAS
1801421-10-2
Standard SMILES
C1=Cc2nc3cccc4c3-c2c(c2cccc3c5ccccc5n4c23)C1
InChIKey
ZKNKGORBEQLQDM-UHFFFAOYSA-N
Molecular formula
C24H14N2
Average molar mass
330.4 g/mol

Names & identifiers

Preferred name
14,26-Diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),4,6(26),8,10,12,15,17,19,21(25),22-dodecaene
IUPAC
14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),4,6(26),8,10,12,15,17,19,21(25),22-dodecaene
English name
4H-Azepino[2,3,4,5-def:6,7,1-j'k']dicarbazole
Molecular formula
C24H14N2
Molecular weight
330.38

Names & synonyms

4h-azepino[2,3,4,5-def:6,7,1-j'k']dicarbazole4h-azepino[2,3,4,5-def:6,7,1-j'k']dicarbazole13,19-diazaheptacyclo[16.5.2.16,13.02,26.020,24.014,25.07,12]hexacosa-1(23),2(26),3,5,7(8),9,11,14(15),16,18(25),20(24),21-dodecaene

Database identifiers

CAS
1801421-10-2

Properties

Computed structural properties

XLogP
4.8
Topological polar surface area
17.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
26
Formal charge
0
Complexity
730

Physicochemical properties

Boiling point
580.4 · 580.4±32.0 °C(Predicted)
Density
1.4 · 1.40±0.1 g/cm3(Predicted)
InChI
InChI=1S/C24H14N2/c1-2-12-20-14(6-1)16-8-3-9-17-15-7-4-10-18-22(15)23-19(25-18)11-5-13-21(23)26(20)24(16)17/h1-6,8-13H,7H2
InChIKey
ZKNKGORBEQLQDM-UHFFFAOYSA-N
SMILES
N1=C2C3=C(C4=C5N(C6C3=C1C=CC=6)C1=C(C5=CC=C4)C=CC=C1)CC=C2
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

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