4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline

C78H71N3O — CID 158914335

About 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline

4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline (PubChem CID 158914335) has the molecular formula C78H71N3O and a molecular weight of 1066.45 g/mol. Its IUPAC name is 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline
• PubChem CID: 158914335
• Molecular Formula: C78H71N3O
• Molecular Weight: 1066.45 g/mol
• Exact Mass: 1065.56
• IUPAC Name: 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline
• SMILES: CCCCCCCCc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3C)c(C)c2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5cccc6c5oc5ccccc56)c4)cc3C)c(C)c2)cc1
• InChI: InChI=1S/C78H71N3O/c1-6-7-8-9-10-14-25-59-38-40-64(41-39-59)81(68-44-48-72(57(4)52-68)70-46-42-66(50-55(70)2)79(61-27-15-11-16-28-61)62-29-17-12-18-30-62)69-45-49-73(58(5)53-69)71-47-43-67(51-56(71)3)80(63-31-19-13-20-32-63)65-33-23-26-60(54-65)74-35-24-36-76-75-34-21-22-37-77(75)82-78(74)76/h11-13,15-24,26-54H,6-10,14,25H2,1-5H3
• InChIKey: VDPVALHOZQYJJI-UHFFFAOYSA-N
• XLogP: 23.13
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.45
LogP ≤ 5	23.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline?

The IUPAC name of 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline (CID 158914335) is 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline.

What is the SMILES notation for 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline?

The canonical SMILES for 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline is CCCCCCCCc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3C)c(C)c2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(-c5cccc6c5oc5ccccc56)c4)cc3C)c(C)c2)cc1.

What is the InChIKey of 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline?

The InChIKey is VDPVALHOZQYJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H71N3O/c1-6-7-8-9-10-14-25-59-38-40-64(41-39-59)81(68-44-48-72(57(4)52-68)70-46-42-66(50-55(70)2)79(61-27-15-11-16-28-61)62-29-17-12-18-30-62)69-45-49-73(58(5)53-69)71-47-43-67(51-56(71)3)80(63-31-19-13-20-32-63)65-33-23-26-60(54-65)74-35-24-36-76-75-34-21-22-37-77(75)82-78(74)76/h11-13,15-24,26-54H,6-10,14,25H2,1-5H3.

What are the key properties of 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline?

4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline has a molecular weight of 1066.45 g/mol, XLogP of 23.13, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline is sourced from PubChem (CID 158914335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).