4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline

C78H70N2O — CID 154603891

About 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline

4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline (PubChem CID 154603891) has the molecular formula C78H70N2O and a molecular weight of 1051.43 g/mol. Its IUPAC name is 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline
• PubChem CID: 154603891
• Molecular Formula: C78H70N2O
• Molecular Weight: 1051.43 g/mol
• Exact Mass: 1050.55
• IUPAC Name: 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline
• SMILES: CCCCCCc1ccc(C2(c3ccc(OCc4ccc(C(C)CC)cc4)cc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1
• InChI: InChI=1S/C78H70N2O/c1-4-6-7-12-21-58-32-42-65(43-33-58)78(66-44-50-73(51-45-66)81-56-59-30-34-60(35-31-59)57(3)5-2)76-52-40-63(61-36-46-71(47-37-61)79(67-22-13-8-14-23-67)68-24-15-9-16-25-68)54-74(76)75-55-64(41-53-77(75)78)62-38-48-72(49-39-62)80(69-26-17-10-18-27-69)70-28-19-11-20-29-70/h8-11,13-20,22-55,57H,4-7,12,21,56H2,1-3H3
• InChIKey: BDUHBXPZMKMBPG-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.43
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline (CID 154603891) is 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline is CCCCCCc1ccc(C2(c3ccc(OCc4ccc(C(C)CC)cc4)cc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1.

What is the InChIKey of 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline?

The InChIKey is BDUHBXPZMKMBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70N2O/c1-4-6-7-12-21-58-32-42-65(43-33-58)78(66-44-50-73(51-45-66)81-56-59-30-34-60(35-31-59)57(3)5-2)76-52-40-63(61-36-46-71(47-37-61)79(67-22-13-8-14-23-67)68-24-15-9-16-25-68)54-74(76)75-55-64(41-53-77(75)78)62-38-48-72(49-39-62)80(69-26-17-10-18-27-69)70-28-19-11-20-29-70/h8-11,13-20,22-55,57H,4-7,12,21,56H2,1-3H3.

What are the key properties of 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline?

4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline has a molecular weight of 1051.43 g/mol, XLogP of 21.54, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-9-(4-hexylphenyl)-6-[4-(N-phenylanilino)phenyl]fluoren-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 154603891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).