2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile

C39H27N3 — CID 144833865

IUPAC2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile
SMILESC=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3c(n4-c4ccc(C)cc4C#N)C=C=CC=C3)ccc21
InChIInChI=1S/C39H27N3/c1-4-11-30(5-2)41-36-15-10-9-13-31(36)33-23-27(17-20-38(33)41)28-18-21-39-34(24-28)32-12-7-6-8-14-37(32)42(39)35-19-16-26(3)22-29(35)25-40/h4-7,9-24H,1-2H2,3H3/b30-11+
InChIKeyKXHWIVWHZMOEGV-KNBZMSCYSA-N
MW537.67 g/mol
LogP9.99
Rot. Bonds5

About 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile

2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile (PubChem CID 144833865) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile
PubChem CID144833865
Molecular FormulaC39H27N3
Molecular Weight537.67 g/mol
Exact Mass537.22
IUPAC Name2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile
SMILESC=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3c(n4-c4ccc(C)cc4C#N)C=C=CC=C3)ccc21
InChIInChI=1S/C39H27N3/c1-4-11-30(5-2)41-36-15-10-9-13-31(36)33-23-27(17-20-38(33)41)28-18-21-39-34(24-28)32-12-7-6-8-14-37(32)42(39)35-19-16-26(3)22-29(35)25-40/h4-7,9-24H,1-2H2,3H3/b30-11+
InChIKeyKXHWIVWHZMOEGV-KNBZMSCYSA-N
XLogP9.99
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole
CID 142521204
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 145167467
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole-1-carbonitrile
CID 134597735
9-[3-(4-methylphenyl)phenyl]carbazole;3-[(2E)-penta-2,4-dien-2-yl]-6,9-diphenylcarbazole
CID 144875939
3-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 144645714
4-[3-[9-(3,4-dicyanophenyl)carbazol-3-yl]carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 121354175
3-methyl-9-(4-methylphenyl)-6-[9-(4-methylphenyl)-6-[9-(4-methylphenyl)carbazol-3-yl]carbazol-3-yl]carbazole
CID 70866701
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole
CID 146620473
5-[3-cyano-4-(3,6-dimethylcarbazol-9-yl)phenyl]pyrimidine-2-carbonitrile
CID 174343626
2-methyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418402

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile (CID 144833865) is 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile is C=C/C=C(\C=C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3c(n4-c4ccc(C)cc4C#N)C=C=CC=C3)ccc21.
What is the InChIKey of 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile?
The InChIKey is KXHWIVWHZMOEGV-KNBZMSCYSA-N. The full InChI is InChI=1S/C39H27N3/c1-4-11-30(5-2)41-36-15-10-9-13-31(36)33-23-27(17-20-38(33)41)28-18-21-39-34(24-28)32-12-7-6-8-14-37(32)42(39)35-19-16-26(3)22-29(35)25-40/h4-7,9-24H,1-2H2,3H3/b30-11+.
What are the key properties of 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile?
2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile has a molecular weight of 537.67 g/mol, XLogP of 9.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]cyclohepta[b]indol-5-yl]-5-methylbenzonitrile is sourced from PubChem (CID 144833865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).