N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine

C54H33N5O — CID 170404781

About N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine

N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine (PubChem CID 170404781) has the molecular formula C54H33N5O and a molecular weight of 767.89 g/mol. Its IUPAC name is N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine
• PubChem CID: 170404781
• Molecular Formula: C54H33N5O
• Molecular Weight: 767.89 g/mol
• Exact Mass: 767.27
• IUPAC Name: N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine
• SMILES: c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cnc8ccccc8n7)cc6)c6ccc(-c7ccc8c(n7)oc7ccccc78)cc6)ccc54)c3)ncc2c1
• InChI: InChI=1S/C54H33N5O/c1-2-8-40-32-55-51(31-36(40)7-1)39-19-25-44-37(29-39)13-14-38-30-43(24-26-45(38)44)59(42-22-17-35(18-23-42)52-33-56-49-10-4-5-11-50(49)57-52)41-20-15-34(16-21-41)48-28-27-47-46-9-3-6-12-53(46)60-54(47)58-48/h1-33H
• InChIKey: WJWQYGBFNHJUPT-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 67.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.89
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine?

The IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine (CID 170404781) is N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine.

What is the SMILES notation for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine?

The canonical SMILES for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cnc8ccccc8n7)cc6)c6ccc(-c7ccc8c(n7)oc7ccccc78)cc6)ccc54)c3)ncc2c1.

What is the InChIKey of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine?

The InChIKey is WJWQYGBFNHJUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5O/c1-2-8-40-32-55-51(31-36(40)7-1)39-19-25-44-37(29-39)13-14-38-30-43(24-26-45(38)44)59(42-22-17-35(18-23-42)52-33-56-49-10-4-5-11-50(49)57-52)41-20-15-34(16-21-41)48-28-27-47-46-9-3-6-12-53(46)60-54(47)58-48/h1-33H.

What are the key properties of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine?

N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine has a molecular weight of 767.89 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine is sourced from PubChem (CID 170404781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).