7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile

C38H34N4 — CID 146182142

IUPAC7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile
SMILESN#Cc1cccc(-n2c3c(c4ccc(C5CCC[C@H]6c7ccccc7N(C7C=CCCC7)C56)cc42)CC(C#N)C=C3)c1
InChIInChI=1S/C38H34N4/c39-23-25-8-6-11-29(20-25)41-36-19-16-26(24-40)21-34(36)32-18-17-27(22-37(32)41)30-13-7-14-33-31-12-4-5-15-35(31)42(38(30)33)28-9-2-1-3-10-28/h2,4-6,8-9,11-12,15-20,22,26,28,30,33,38H,1,3,7,10,13-14,21H2/t26?,28?,30?,33-,38?/m0/s1
InChIKeySRDVWQHJGSYDEW-ITKRMUKISA-N
MW546.72 g/mol
LogP8.56
Rot. Bonds3

About 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile

7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile (PubChem CID 146182142) has the molecular formula C38H34N4 and a molecular weight of 546.72 g/mol. Its IUPAC name is 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile
PubChem CID146182142
Molecular FormulaC38H34N4
Molecular Weight546.72 g/mol
Exact Mass546.28
IUPAC Name7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile
SMILESN#Cc1cccc(-n2c3c(c4ccc(C5CCC[C@H]6c7ccccc7N(C7C=CCCC7)C56)cc42)CC(C#N)C=C3)c1
InChIInChI=1S/C38H34N4/c39-23-25-8-6-11-29(20-25)41-36-19-16-26(24-40)21-34(36)32-18-17-27(22-37(32)41)30-13-7-14-33-31-12-4-5-15-35(31)42(38(30)33)28-9-2-1-3-10-28/h2,4-6,8-9,11-12,15-20,22,26,28,30,33,38H,1,3,7,10,13-14,21H2/t26?,28?,30?,33-,38?/m0/s1
InChIKeySRDVWQHJGSYDEW-ITKRMUKISA-N
XLogP8.56
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile?
The IUPAC name of 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile (CID 146182142) is 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile.
What is the SMILES notation for 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile?
The canonical SMILES for 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile is N#Cc1cccc(-n2c3c(c4ccc(C5CCC[C@H]6c7ccccc7N(C7C=CCCC7)C56)cc42)CC(C#N)C=C3)c1.
What is the InChIKey of 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile?
The InChIKey is SRDVWQHJGSYDEW-ITKRMUKISA-N. The full InChI is InChI=1S/C38H34N4/c39-23-25-8-6-11-29(20-25)41-36-19-16-26(24-40)21-34(36)32-18-17-27(22-37(32)41)30-13-7-14-33-31-12-4-5-15-35(31)42(38(30)33)28-9-2-1-3-10-28/h2,4-6,8-9,11-12,15-20,22,26,28,30,33,38H,1,3,7,10,13-14,21H2/t26?,28?,30?,33-,38?/m0/s1.
What are the key properties of 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile?
7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile has a molecular weight of 546.72 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS)-9-cyclohex-2-en-1-yl-1,2,3,4,4a,9a-hexahydrocarbazol-1-yl]-9-(3-cyanophenyl)-3,4-dihydrocarbazole-3-carbonitrile is sourced from PubChem (CID 146182142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).