N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine

C56H51N3 — CID 168810468

About N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine

N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine (PubChem CID 168810468) has the molecular formula C56H51N3 and a molecular weight of 766.05 g/mol. Its IUPAC name is N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine
• PubChem CID: 168810468
• Molecular Formula: C56H51N3
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.41
• IUPAC Name: N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine
• SMILES: CCCCCC(CC)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C56H51N3/c1-3-5-20-41-56(4-2,43-31-35-49(36-32-43)57(45-21-10-6-11-22-45)46-23-12-7-13-24-46)44-33-37-50(38-34-44)58(47-25-14-8-15-26-47)51-39-40-53-52-29-18-19-30-54(52)59(55(53)42-51)48-27-16-9-17-28-48/h6-19,21-40,42H,3-5,20,41H2,1-2H3
• InChIKey: KTHXFVLOBKXZKL-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	16.00
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 N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine?

The IUPAC name of N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine (CID 168810468) is N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine.

What is the SMILES notation for N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine?

The canonical SMILES for N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine is CCCCCC(CC)(c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.

What is the InChIKey of N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine?

The InChIKey is KTHXFVLOBKXZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N3/c1-3-5-20-41-56(4-2,43-31-35-49(36-32-43)57(45-21-10-6-11-22-45)46-23-12-7-13-24-46)44-33-37-50(38-34-44)58(47-25-14-8-15-26-47)51-39-40-53-52-29-18-19-30-54(52)59(55(53)42-51)48-27-16-9-17-28-48/h6-19,21-40,42H,3-5,20,41H2,1-2H3.

What are the key properties of N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine?

N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine has a molecular weight of 766.05 g/mol, XLogP of 16.00, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,9-diphenyl-N-[4-[3-[4-(N-phenylanilino)phenyl]octan-3-yl]phenyl]carbazol-2-amine is sourced from PubChem (CID 168810468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).