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

C61H42N4O — CID 171417102

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

3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine (PubChem CID 171417102) has the molecular formula C61H42N4O and a molecular weight of 847.03 g/mol. Its IUPAC name is 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
• PubChem CID: 171417102
• Molecular Formula: C61H42N4O
• Molecular Weight: 847.03 g/mol
• Exact Mass: 846.34
• IUPAC Name: 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cccc(N(c7cccc(N(c8ccccc8)c8ccccc8)c7)c7ccc8ccccc8c7)c6)cc5c4c3o2)cc1
• InChI: InChI=1S/C61H42N4O/c1-5-18-46(19-6-1)61-62-58-38-35-45-32-31-44-34-37-56(42-57(44)59(45)60(58)66-61)64(50-25-11-4-12-26-50)52-28-16-30-54(41-52)65(55-36-33-43-17-13-14-20-47(43)39-55)53-29-15-27-51(40-53)63(48-21-7-2-8-22-48)49-23-9-3-10-24-49/h1-42H
• InChIKey: CYDPKRDWRIHIJH-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 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine?

The IUPAC name of 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine (CID 171417102) is 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine.

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

The canonical SMILES for 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine is c1ccc(-c2nc3ccc4ccc5ccc(N(c6ccccc6)c6cccc(N(c7cccc(N(c8ccccc8)c8ccccc8)c7)c7ccc8ccccc8c7)c6)cc5c4c3o2)cc1.

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

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

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

3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]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 3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 171417102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).