9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine

C62H42N6 — CID 140779531

About 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine

9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine (PubChem CID 140779531) has the molecular formula C62H42N6 and a molecular weight of 871.06 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 140779531
• Molecular Formula: C62H42N6
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.35
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc(C)c(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c(C)c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1
• InChI: InChI=1S/C62H42N6/c1-41-37-47(38-42(2)61(41)68-59-26-16-13-21-51(59)54-39-50(35-36-60(54)68)67(48-17-7-5-8-18-48)49-19-9-6-10-20-49)45-29-27-43(28-30-45)44-31-33-46(34-32-44)57-40-58(52-22-11-14-24-55(52)63-3)66-62(65-57)53-23-12-15-25-56(53)64-4/h5-40H,1-2H3
• InChIKey: QAWPGACLLSTZSS-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 42.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine (CID 140779531) is 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine is [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc(C)c(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c(C)c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1.

What is the InChIKey of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is QAWPGACLLSTZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N6/c1-41-37-47(38-42(2)61(41)68-59-26-16-13-21-51(59)54-39-50(35-36-60(54)68)67(48-17-7-5-8-18-48)49-19-9-6-10-20-49)45-29-27-43(28-30-45)44-31-33-46(34-32-44)57-40-58(52-22-11-14-24-55(52)63-3)66-62(65-57)53-23-12-15-25-56(53)64-4/h5-40H,1-2H3.

What are the key properties of 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine?

9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 871.06 g/mol, XLogP of 17.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 140779531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).