N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine

C78H58N4 — CID 87401325

About N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine

N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine (PubChem CID 87401325) has the molecular formula C78H58N4 and a molecular weight of 1051.35 g/mol. Its IUPAC name is N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
• PubChem CID: 87401325
• Molecular Formula: C78H58N4
• Molecular Weight: 1051.35 g/mol
• Exact Mass: 1050.47
• IUPAC Name: N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine
• SMILES: CC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C78H58N4/c1-78(2,3)55-40-47-68-71(50-55)77(54-38-43-61(44-39-54)80(57-24-10-5-11-25-57)63-46-49-75-70(52-63)65-31-19-21-35-73(65)82(75)59-28-14-7-15-29-59)67-33-17-16-32-66(67)76(68)53-36-41-60(42-37-53)79(56-22-8-4-9-23-56)62-45-48-74-69(51-62)64-30-18-20-34-72(64)81(74)58-26-12-6-13-27-58/h4-52H,1-3H3
• InChIKey: YPTLVBLQRWXTMJ-UHFFFAOYSA-N
• XLogP: 21.76
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.35
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine?

The IUPAC name of N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine (CID 87401325) is N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine.

What is the SMILES notation for N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine?

The canonical SMILES for N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine is CC(C)(C)c1ccc2c(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)c2c1.

What is the InChIKey of N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine?

The InChIKey is YPTLVBLQRWXTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H58N4/c1-78(2,3)55-40-47-68-71(50-55)77(54-38-43-61(44-39-54)80(57-24-10-5-11-25-57)63-46-49-75-70(52-63)65-31-19-21-35-73(65)82(75)59-28-14-7-15-29-59)67-33-17-16-32-66(67)76(68)53-36-41-60(42-37-53)79(56-22-8-4-9-23-56)62-45-48-74-69(51-62)64-30-18-20-34-72(64)81(74)58-26-12-6-13-27-58/h4-52H,1-3H3.

What are the key properties of N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine?

N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 1051.35 g/mol, XLogP of 21.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-tert-butyl-10-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 87401325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).