N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine

C53H32N4O2 — CID 170404773

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

N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine (PubChem CID 170404773) has the molecular formula C53H32N4O2 and a molecular weight of 756.87 g/mol. Its IUPAC name is N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine.

Molecular Properties

• Compound Name: N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine
• PubChem CID: 170404773
• Molecular Formula: C53H32N4O2
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.25
• IUPAC Name: N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine
• SMILES: c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8c(n7)oc7ccccc78)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc54)c3)ncc2c1
• InChI: InChI=1S/C53H32N4O2/c1-2-8-39-32-54-49(31-35(39)7-1)38-19-25-43-36(29-38)13-14-37-30-42(24-26-44(37)43)57(41-22-17-34(18-23-41)52-56-48-10-4-6-12-51(48)59-52)40-20-15-33(16-21-40)47-28-27-46-45-9-3-5-11-50(45)58-53(46)55-47/h1-32H
• InChIKey: HUSPEROBVUZFII-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 68.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	14.45
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]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine?

The IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine (CID 170404773) is N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine.

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

The canonical SMILES for N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8c(n7)oc7ccccc78)cc6)c6ccc(-c7nc8ccccc8o7)cc6)ccc54)c3)ncc2c1.

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

The InChIKey is HUSPEROBVUZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O2/c1-2-8-39-32-54-49(31-35(39)7-1)38-19-25-43-36(29-38)13-14-37-30-42(24-26-44(37)43)57(41-22-17-34(18-23-41)52-56-48-10-4-6-12-51(48)59-52)40-20-15-33(16-21-40)47-28-27-46-45-9-3-5-11-50(45)58-53(46)55-47/h1-32H.

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

N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine has a molecular weight of 756.87 g/mol, XLogP of 14.45, 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]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine is sourced from PubChem (CID 170404773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).