N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline

C72H53N — CID 170108664

About N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline

N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline (PubChem CID 170108664) has the molecular formula C72H53N and a molecular weight of 932.22 g/mol. Its IUPAC name is N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline
• PubChem CID: 170108664
• Molecular Formula: C72H53N
• Molecular Weight: 932.22 g/mol
• Exact Mass: 931.42
• IUPAC Name: N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline
• SMILES: C=C/C(=C\C=C(/C)c1cccc(N(c2ccc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c1)c1cccc2ccccc12
• InChI: InChI=1S/C72H53N/c1-3-52(63-35-20-25-55-24-13-14-32-64(55)63)41-40-51(2)58-26-19-31-62(50-58)73(70-39-18-16-33-65(70)56-44-42-54(43-45-56)53-22-7-4-8-23-53)61-48-46-57(47-49-61)66-36-21-38-69-71(66)67-34-15-17-37-68(67)72(69,59-27-9-5-10-28-59)60-29-11-6-12-30-60/h3-50H,1H2,2H3/b51-40+,52-41+
• InChIKey: VZBFPEMQQHSOOR-OBFAINCUSA-N
• XLogP: 19.35
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.22
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline (CID 170108664) is N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline is C=C/C(=C\C=C(/C)c1cccc(N(c2ccc(-c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)c2ccccc2-c2ccc(-c3ccccc3)cc2)c1)c1cccc2ccccc12.

What is the InChIKey of N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline?

The InChIKey is VZBFPEMQQHSOOR-OBFAINCUSA-N. The full InChI is InChI=1S/C72H53N/c1-3-52(63-35-20-25-55-24-13-14-32-64(55)63)41-40-51(2)58-26-19-31-62(50-58)73(70-39-18-16-33-65(70)56-44-42-54(43-45-56)53-22-7-4-8-23-53)61-48-46-57(47-49-61)66-36-21-38-69-71(66)67-34-15-17-37-68(67)72(69,59-27-9-5-10-28-59)60-29-11-6-12-30-60/h3-50H,1H2,2H3/b51-40+,52-41+.

What are the key properties of N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline?

N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline has a molecular weight of 932.22 g/mol, XLogP of 19.35, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-[(2E,4E)-5-naphthalen-1-ylhepta-2,4,6-trien-2-yl]phenyl]-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 170108664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).