N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

C60H37N5 — CID 170404499

About N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170404499) has the molecular formula C60H37N5 and a molecular weight of 827.99 g/mol. Its IUPAC name is N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

• Compound Name: N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
• PubChem CID: 170404499
• Molecular Formula: C60H37N5
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.30
• IUPAC Name: N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
• SMILES: c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8c(cnc9ccccc98)n7)cc6)c6ccc(-c7ccc8c(cnc9ccccc98)n7)cc6)ccc54)c3)ccc2c1
• InChI: InChI=1S/C60H37N5/c1-2-8-41-33-42(14-13-38(41)7-1)43-21-27-49-44(34-43)15-16-45-35-48(26-28-50(45)49)65(46-22-17-39(18-23-46)55-31-29-53-51-9-3-5-11-57(51)61-36-59(53)63-55)47-24-19-40(20-25-47)56-32-30-54-52-10-4-6-12-58(52)62-37-60(54)64-56/h1-37H
• InChIKey: ODUFRNVIJKIBRH-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 54.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

The IUPAC name of N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (CID 170404499) is N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

What is the SMILES notation for N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

The canonical SMILES for N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8c(cnc9ccccc98)n7)cc6)c6ccc(-c7ccc8c(cnc9ccccc98)n7)cc6)ccc54)c3)ccc2c1.

What is the InChIKey of N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

The InChIKey is ODUFRNVIJKIBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N5/c1-2-8-41-33-42(14-13-38(41)7-1)43-21-27-49-44(34-43)15-16-45-35-48(26-28-50(45)49)65(46-22-17-39(18-23-46)55-31-29-53-51-9-3-5-11-57(51)61-36-59(53)63-55)47-24-19-40(20-25-47)56-32-30-54-52-10-4-6-12-58(52)62-37-60(54)64-56/h1-37H.

What are the key properties of N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine has a molecular weight of 827.99 g/mol, XLogP of 15.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170404499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).