6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole

C33H30ClN — CID 58527897

IUPAC6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole
SMILESCc1ccc(N2c3ccc(/C=C(\c4ccccc4)c4ccc(Cl)cc4)cc3C3CCCCC32)cc1
InChIInChI=1S/C33H30ClN/c1-23-11-18-28(19-12-23)35-32-10-6-5-9-29(32)31-22-24(13-20-33(31)35)21-30(25-7-3-2-4-8-25)26-14-16-27(34)17-15-26/h2-4,7-8,11-22,29,32H,5-6,9-10H2,1H3/b30-21+
InChIKeyLUYDSZJFKUWWMQ-MWAVMZGNSA-N
MW476.06 g/mol
LogP9.42
Rot. Bonds4

About 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole

6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole (PubChem CID 58527897) has the molecular formula C33H30ClN and a molecular weight of 476.06 g/mol. Its IUPAC name is 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole.

Molecular Properties

Compound Name6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole
PubChem CID58527897
Molecular FormulaC33H30ClN
Molecular Weight476.06 g/mol
Exact Mass475.21
IUPAC Name6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole
SMILESCc1ccc(N2c3ccc(/C=C(\c4ccccc4)c4ccc(Cl)cc4)cc3C3CCCCC32)cc1
InChIInChI=1S/C33H30ClN/c1-23-11-18-28(19-12-23)35-32-10-6-5-9-29(32)31-22-24(13-20-33(31)35)21-30(25-7-3-2-4-8-25)26-14-16-27(34)17-15-26/h2-4,7-8,11-22,29,32H,5-6,9-10H2,1H3/b30-21+
InChIKeyLUYDSZJFKUWWMQ-MWAVMZGNSA-N
XLogP9.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole?
The IUPAC name of 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole (CID 58527897) is 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole.
What is the SMILES notation for 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole?
The canonical SMILES for 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole is Cc1ccc(N2c3ccc(/C=C(\c4ccccc4)c4ccc(Cl)cc4)cc3C3CCCCC32)cc1.
What is the InChIKey of 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole?
The InChIKey is LUYDSZJFKUWWMQ-MWAVMZGNSA-N. The full InChI is InChI=1S/C33H30ClN/c1-23-11-18-28(19-12-23)35-32-10-6-5-9-29(32)31-22-24(13-20-33(31)35)21-30(25-7-3-2-4-8-25)26-14-16-27(34)17-15-26/h2-4,7-8,11-22,29,32H,5-6,9-10H2,1H3/b30-21+.
What are the key properties of 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole?
6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole has a molecular weight of 476.06 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-9-(4-methylphenyl)-1,2,3,4,4a,9a-hexahydrocarbazole is sourced from PubChem (CID 58527897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).