9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile

C46H32N4 — CID 155086200

About 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile

9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile (PubChem CID 155086200) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile
• PubChem CID: 155086200
• Molecular Formula: C46H32N4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.26
• IUPAC Name: 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile
• SMILES: C#C/C=C\c1c(C)c2ccccc2n1-c1ccccc1-c1cc(-c2cccc(-n3c4c(c5c(C#N)cccc53)CCC=C4)c2)c(C)cc1C#N
• InChI: InChI=1S/C46H32N4/c1-4-5-20-41-31(3)36-17-6-9-21-42(36)50(41)43-22-10-7-18-37(43)40-27-39(30(2)25-34(40)29-48)32-14-12-16-35(26-32)49-44-23-11-8-19-38(44)46-33(28-47)15-13-24-45(46)49/h1,5-7,9-18,20-27H,8,19H2,2-3H3/b20-5-
• InChIKey: QHMTVBCPJMWENZ-SDPNRITHSA-N
• XLogP: 10.87
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile?

The IUPAC name of 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile (CID 155086200) is 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile.

What is the SMILES notation for 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile?

The canonical SMILES for 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile is C#C/C=C\c1c(C)c2ccccc2n1-c1ccccc1-c1cc(-c2cccc(-n3c4c(c5c(C#N)cccc53)CCC=C4)c2)c(C)cc1C#N.

What is the InChIKey of 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile?

The InChIKey is QHMTVBCPJMWENZ-SDPNRITHSA-N. The full InChI is InChI=1S/C46H32N4/c1-4-5-20-41-31(3)36-17-6-9-21-42(36)50(41)43-22-10-7-18-37(43)40-27-39(30(2)25-34(40)29-48)32-14-12-16-35(26-32)49-44-23-11-8-19-38(44)46-33(28-47)15-13-24-45(46)49/h1,5-7,9-18,20-27H,8,19H2,2-3H3/b20-5-.

What are the key properties of 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile?

9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile has a molecular weight of 640.79 g/mol, XLogP of 10.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[5-[2-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]phenyl]-4-cyano-2-methylphenyl]phenyl]-5,6-dihydrocarbazole-4-carbonitrile is sourced from PubChem (CID 155086200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).