9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine

C49H34N4 — CID 130354213

About 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine

9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine (PubChem CID 130354213) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 130354213
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• SMILES: Cc1cc(-n2c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1cccc(-c2cnc3c(ccc4cccnc43)c2)c1
• InChI: InChI=1S/C49H34N4/c1-33-28-41(23-25-43(33)36-13-10-12-35(29-36)38-30-37-22-21-34-14-11-27-50-48(34)49(37)51-32-38)53-46-20-9-8-19-44(46)45-31-42(24-26-47(45)53)52(39-15-4-2-5-16-39)40-17-6-3-7-18-40/h2-32H,1H3
• InChIKey: BCEZWGBBQKTRBQ-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine (CID 130354213) is 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine is Cc1cc(-n2c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1cccc(-c2cnc3c(ccc4cccnc43)c2)c1.

What is the InChIKey of 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is BCEZWGBBQKTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-33-28-41(23-25-43(33)36-13-10-12-35(29-36)38-30-37-22-21-34-14-11-27-50-48(34)49(37)51-32-38)53-46-20-9-8-19-44(46)45-31-42(24-26-47(45)53)52(39-15-4-2-5-16-39)40-17-6-3-7-18-40/h2-32H,1H3.

What are the key properties of 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 678.84 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-methyl-4-[3-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 130354213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).