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

C61H42N4O — CID 171417056

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

1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine (PubChem CID 171417056) has the molecular formula C61H42N4O and a molecular weight of 847.03 g/mol. Its IUPAC name is 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
• PubChem CID: 171417056
• Molecular Formula: C61H42N4O
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.34
• IUPAC Name: 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-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(N(c8ccccc8)c8cccc9ccccc89)c7)c6)cc5c4c3o2)cc1
• InChI: InChI=1S/C61H42N4O/c1-5-19-46(20-6-1)61-62-57-39-37-45-35-34-44-36-38-54(42-56(44)59(45)60(57)66-61)64(48-24-9-3-10-25-48)51-29-16-28-50(40-51)63(47-22-7-2-8-23-47)52-30-17-31-53(41-52)65(49-26-11-4-12-27-49)58-33-15-21-43-18-13-14-32-55(43)58/h1-42H
• InChIKey: VAIUBMVNEQOLEZ-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	17.36
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-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine (CID 171417056) is 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-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-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-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(N(c8ccccc8)c8cccc9ccccc89)c7)c6)cc5c4c3o2)cc1.

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

The InChIKey is VAIUBMVNEQOLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N4O/c1-5-19-46(20-6-1)61-62-57-39-37-45-35-34-44-36-38-54(42-56(44)59(45)60(57)66-61)64(48-24-9-3-10-25-48)51-29-16-28-50(40-51)63(47-22-7-2-8-23-47)52-30-17-31-53(41-52)65(49-26-11-4-12-27-49)58-33-15-21-43-18-13-14-32-55(43)58/h1-42H.

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

1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine has a molecular weight of 847.03 g/mol, XLogP of 17.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-(N-naphthalen-1-ylanilino)phenyl]-1-N,3-N-diphenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine is sourced from PubChem (CID 171417056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).