1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine

C64H48N4S — CID 164820260

About 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine

1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine (PubChem CID 164820260) has the molecular formula C64H48N4S and a molecular weight of 905.18 g/mol. Its IUPAC name is 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
• PubChem CID: 164820260
• Molecular Formula: C64H48N4S
• Molecular Weight: 905.18 g/mol
• Exact Mass: 904.36
• IUPAC Name: 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)s2)cc1
• InChI: InChI=1S/C64H48N4S/c1-7-19-49(20-8-1)63-47-48-64(69-63)50-31-33-56(34-32-50)67(55-29-17-6-18-30-55)59-39-45-62(46-40-59)68(60-41-35-57(36-42-60)65(51-21-9-2-10-22-51)52-23-11-3-12-24-52)61-43-37-58(38-44-61)66(53-25-13-4-14-26-53)54-27-15-5-16-28-54/h1-48H
• InChIKey: SEGWDSLATULHMS-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.18
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine?

The IUPAC name of 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine (CID 164820260) is 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine.

What is the SMILES notation for 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine?

The canonical SMILES for 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine is c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)s2)cc1.

What is the InChIKey of 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine?

The InChIKey is SEGWDSLATULHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N4S/c1-7-19-49(20-8-1)63-47-48-64(69-63)50-31-33-56(34-32-50)67(55-29-17-6-18-30-55)59-39-45-62(46-40-59)68(60-41-35-57(36-42-60)65(51-21-9-2-10-22-51)52-23-11-3-12-24-52)61-43-37-58(38-44-61)66(53-25-13-4-14-26-53)54-27-15-5-16-28-54/h1-48H.

What are the key properties of 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine?

1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine has a molecular weight of 905.18 g/mol, XLogP of 18.96, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 164820260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).