N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

C60H37N5 — CID 170404500

About N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170404500) has the molecular formula C60H37N5 and a molecular weight of 827.99 g/mol. Its IUPAC name is N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

• Compound Name: N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
• PubChem CID: 170404500
• Molecular Formula: C60H37N5
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.30
• IUPAC Name: N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
• SMILES: c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8c(ncc9ccccc98)n7)cc6)c6ccc(-c7ccc8c(ncc9ccccc98)n7)cc6)ccc54)c3)ccc2c1
• InChI: InChI=1S/C60H37N5/c1-2-8-41-33-42(14-13-38(41)7-1)43-21-27-53-44(34-43)15-16-45-35-50(26-28-54(45)53)65(48-22-17-39(18-23-48)57-31-29-55-51-11-5-3-9-46(51)36-61-59(55)63-57)49-24-19-40(20-25-49)58-32-30-56-52-12-6-4-10-47(52)37-62-60(56)64-58/h1-37H
• InChIKey: GSYONZSVNXXMGY-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][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

The IUPAC name of N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (CID 170404500) is N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

What is the SMILES notation for N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

The canonical SMILES for N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8c(ncc9ccccc98)n7)cc6)c6ccc(-c7ccc8c(ncc9ccccc98)n7)cc6)ccc54)c3)ccc2c1.

What is the InChIKey of N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

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

What are the key properties of N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?

N,N-bis(4-benzo[f][1,8]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][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170404500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).