2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile

C69H52N4 — CID 167052041

About 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile

2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile (PubChem CID 167052041) has the molecular formula C69H52N4 and a molecular weight of 937.20 g/mol. Its IUPAC name is 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile
• PubChem CID: 167052041
• Molecular Formula: C69H52N4
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.42
• IUPAC Name: 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile
• SMILES: C=C/C(=C\CC)c1cc(-c2ccccc2)cc(C#N)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)C(C)(C)c1cc(N(c2ccccc2)c2c(C#N)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3
• InChI: InChI=1S/C69H52N4/c1-5-22-47(6-2)62-41-52(48-23-12-7-13-24-48)37-55(45-70)67(62)72(57-29-18-10-19-30-57)59-34-33-51-40-64-61-36-35-60(44-66(61)69(3,4)65(64)43-54(51)39-59)73(58-31-20-11-21-32-58)68-56(46-71)38-53(49-25-14-8-15-26-49)42-63(68)50-27-16-9-17-28-50/h6-44H,2,5H2,1,3-4H3/b47-22+
• InChIKey: VYHFRSLJBAXSDK-CMKTUTQASA-N
• XLogP: 18.81
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

The IUPAC name of 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile (CID 167052041) is 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile.

What is the SMILES notation for 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

The canonical SMILES for 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile is C=C/C(=C\CC)c1cc(-c2ccccc2)cc(C#N)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)C(C)(C)c1cc(N(c2ccccc2)c2c(C#N)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3.

What is the InChIKey of 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

The InChIKey is VYHFRSLJBAXSDK-CMKTUTQASA-N. The full InChI is InChI=1S/C69H52N4/c1-5-22-47(6-2)62-41-52(48-23-12-7-13-24-48)37-55(45-70)67(62)72(57-29-18-10-19-30-57)59-34-33-51-40-64-61-36-35-60(44-66(61)69(3,4)65(64)43-54(51)39-59)73(58-31-20-11-21-32-58)68-56(46-71)38-53(49-25-14-8-15-26-49)42-63(68)50-27-16-9-17-28-50/h6-44H,2,5H2,1,3-4H3/b47-22+.

What are the key properties of 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile has a molecular weight of 937.20 g/mol, XLogP of 18.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 167052041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).