7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine

C63H42N4OS — CID 171417030

About 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine

7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine (PubChem CID 171417030) has the molecular formula C63H42N4OS and a molecular weight of 903.12 g/mol. Its IUPAC name is 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
• PubChem CID: 171417030
• Molecular Formula: C63H42N4OS
• Molecular Weight: 903.12 g/mol
• Exact Mass: 902.31
• IUPAC Name: 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
• SMILES: c1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6ccc7sc8cc(N(c9ccccc9)c9ccccc9)ccc8c7c6)cc5c4c3o2)cc1
• InChI: InChI=1S/C63H42N4OS/c1-6-17-45(18-7-1)63-64-58-37-32-44-30-29-43-31-33-52(40-56(43)61(44)62(58)68-63)67(51-28-16-27-50(39-51)65(46-19-8-2-9-20-46)47-21-10-3-11-22-47)53-35-38-59-57(41-53)55-36-34-54(42-60(55)69-59)66(48-23-12-4-13-24-48)49-25-14-5-15-26-49/h1-42H
• InChIKey: BXOWQHLUTPOHGT-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 35.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.12
LogP ≤ 5	18.58
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 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine?

The IUPAC name of 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine (CID 171417030) is 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine.

What is the SMILES notation for 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine?

The canonical SMILES for 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine is c1ccc(-c2nc3ccc4ccc5ccc(N(c6cccc(N(c7ccccc7)c7ccccc7)c6)c6ccc7sc8cc(N(c9ccccc9)c9ccccc9)ccc8c7c6)cc5c4c3o2)cc1.

What is the InChIKey of 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine?

The InChIKey is BXOWQHLUTPOHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4OS/c1-6-17-45(18-7-1)63-64-58-37-32-44-30-29-43-31-33-52(40-56(43)61(44)62(58)68-63)67(51-28-16-27-50(39-51)65(46-19-8-2-9-20-46)47-21-10-3-11-22-47)53-35-38-59-57(41-53)55-36-34-54(42-60(55)69-59)66(48-23-12-4-13-24-48)49-25-14-5-15-26-49/h1-42H.

What are the key properties of 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine?

7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine has a molecular weight of 903.12 g/mol, XLogP of 18.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 171417030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).