1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine

C63H44N4O — CID 171417058

About 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine

1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine (PubChem CID 171417058) has the molecular formula C63H44N4O and a molecular weight of 873.07 g/mol. Its IUPAC name is 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
• PubChem CID: 171417058
• Molecular Formula: C63H44N4O
• Molecular Weight: 873.07 g/mol
• Exact Mass: 872.35
• IUPAC Name: 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cccc(N(c7ccccc7)c7cccc(-c8cccc(N(c9ccccc9)c9ccccc9)c8)c7)c6)cc5c4c3o2)cc1
• InChI: InChI=1S/C63H44N4O/c1-6-19-47(20-7-1)63-64-60-40-38-46-36-35-45-37-39-58(44-59(45)61(46)62(60)68-63)67(53-29-14-5-15-30-53)57-34-18-33-56(43-57)66(52-27-12-4-13-28-52)55-32-17-22-49(42-55)48-21-16-31-54(41-48)65(50-23-8-2-9-24-50)51-25-10-3-11-26-51/h1-44H
• InChIKey: CCVAGPMPBKRWJW-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.07
LogP ≤ 5	17.88
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 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine (CID 171417058) is 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine is c1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cccc(N(c7ccccc7)c7cccc(-c8cccc(N(c9ccccc9)c9ccccc9)c8)c7)c6)cc5c4c3o2)cc1.

What is the InChIKey of 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?

The InChIKey is CCVAGPMPBKRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N4O/c1-6-19-47(20-7-1)63-64-60-40-38-46-36-35-45-37-39-58(44-59(45)61(46)62(60)68-63)67(53-29-14-5-15-30-53)57-34-18-33-56(43-57)66(52-27-12-4-13-28-52)55-32-17-22-49(42-55)48-21-16-31-54(41-48)65(50-23-8-2-9-24-50)51-25-10-3-11-26-51/h1-44H.

What are the key properties of 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?

1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine has a molecular weight of 873.07 g/mol, XLogP of 17.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine is sourced from PubChem (CID 171417058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).