3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile

C45H37N3 — CID 146182100

About 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile

3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 146182100) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile
• PubChem CID: 146182100
• Molecular Formula: C45H37N3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.30
• IUPAC Name: 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile
• SMILES: Cc1ccc2c(c1)c1c(n2C2C=CC(C#N)=CC2C)CCC=C1c1ccccc1C1C=CC=C2c3ccccc3N(c3ccccc3)C21
• InChI: InChI=1S/C45H37N3/c1-29-22-24-42-39(26-29)44-36(17-11-21-43(44)48(42)40-25-23-31(28-46)27-30(40)2)33-14-6-7-15-34(33)37-18-10-19-38-35-16-8-9-20-41(35)47(45(37)38)32-12-4-3-5-13-32/h3-10,12-20,22-27,30,37,40,45H,11,21H2,1-2H3
• InChIKey: XVSXNPILHWFSFW-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile?

The IUPAC name of 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 146182100) is 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile.

What is the SMILES notation for 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile?

The canonical SMILES for 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile is Cc1ccc2c(c1)c1c(n2C2C=CC(C#N)=CC2C)CCC=C1c1ccccc1C1C=CC=C2c3ccccc3N(c3ccccc3)C21.

What is the InChIKey of 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile?

The InChIKey is XVSXNPILHWFSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3/c1-29-22-24-42-39(26-29)44-36(17-11-21-43(44)48(42)40-25-23-31(28-46)27-30(40)2)33-14-6-7-15-34(33)37-18-10-19-38-35-16-8-9-20-41(35)47(45(37)38)32-12-4-3-5-13-32/h3-10,12-20,22-27,30,37,40,45H,11,21H2,1-2H3.

What are the key properties of 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile?

3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 619.81 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[6-methyl-4-[2-(9-phenyl-1,9a-dihydrocarbazol-1-yl)phenyl]-1,2-dihydrocarbazol-9-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 146182100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).