N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine

C53H34N4 — CID 171055000

About N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine

N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine (PubChem CID 171055000) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
• PubChem CID: 171055000
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc6c(N(c7ccccc7)c7ccccc7)cccc6c6c5ccc5ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C53H34N4/c1-4-16-36(17-5-1)46-33-30-37-27-28-38-31-34-47(55-51(38)50(37)54-46)42-23-12-13-24-43(42)52-45-32-29-35-15-10-11-22-41(35)49(45)44-25-14-26-48(53(44)56-52)57(39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H
• InChIKey: HXSHAGOLVRZLKF-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	14.11
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 N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine?

The IUPAC name of N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine (CID 171055000) is N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine.

What is the SMILES notation for N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine?

The canonical SMILES for N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine is c1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc6c(N(c7ccccc7)c7ccccc7)cccc6c6c5ccc5ccccc56)nc4c3n2)cc1.

What is the InChIKey of N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine?

The InChIKey is HXSHAGOLVRZLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-16-36(17-5-1)46-33-30-37-27-28-38-31-34-47(55-51(38)50(37)54-46)42-23-12-13-24-43(42)52-45-32-29-35-15-10-11-22-41(35)49(45)44-25-14-26-48(53(44)56-52)57(39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H.

What are the key properties of N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine?

N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine has a molecular weight of 726.88 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine is sourced from PubChem (CID 171055000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).