N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine

C46H31NO — CID 170145949

About N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine

N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine (PubChem CID 170145949) has the molecular formula C46H31NO and a molecular weight of 613.76 g/mol. Its IUPAC name is N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine.

Molecular Properties

• Compound Name: N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine
• PubChem CID: 170145949
• Molecular Formula: C46H31NO
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine
• SMILES: C1=c2oc3c(N(c4ccc(-c5ccccc5)cc4)c4cc5ccccc5c5ccc6ccccc6c45)cc4ccccc4c3c2=CCC1
• InChI: InChI=1S/C46H31NO/c1-2-12-30(13-3-1)31-22-25-35(26-23-31)47(42-29-34-16-6-9-19-38(34)45-40-20-10-11-21-43(40)48-46(42)45)41-28-33-15-5-7-17-36(33)39-27-24-32-14-4-8-18-37(32)44(39)41/h1-9,12-29H,10-11H2
• InChIKey: VRWCVUBLDQVHPC-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine?

The IUPAC name of N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine (CID 170145949) is N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine.

What is the SMILES notation for N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine?

The canonical SMILES for N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine is C1=c2oc3c(N(c4ccc(-c5ccccc5)cc4)c4cc5ccccc5c5ccc6ccccc6c45)cc4ccccc4c3c2=CCC1.

What is the InChIKey of N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine?

The InChIKey is VRWCVUBLDQVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO/c1-2-12-30(13-3-1)31-22-25-35(26-23-31)47(42-29-34-16-6-9-19-38(34)45-40-20-10-11-21-43(40)48-46(42)45)41-28-33-15-5-7-17-36(33)39-27-24-32-14-4-8-18-37(32)44(39)41/h1-9,12-29H,10-11H2.

What are the key properties of N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine?

N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine has a molecular weight of 613.76 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-chrysen-5-yl-N-(4-phenylphenyl)-9,10-dihydronaphtho[2,1-b][1]benzofuran-6-amine is sourced from PubChem (CID 170145949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).