4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine

C76H54N4S2 — CID 59720656

About 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine

4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine (PubChem CID 59720656) has the molecular formula C76H54N4S2 and a molecular weight of 1087.43 g/mol. Its IUPAC name is 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
• PubChem CID: 59720656
• Molecular Formula: C76H54N4S2
• Molecular Weight: 1087.43 g/mol
• Exact Mass: 1086.38
• IUPAC Name: 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6csc7ccccc67)cc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)c3ccc(-c4csc5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C76H54N4S2/c1-5-17-59(18-6-1)77(60-19-7-2-8-20-60)67-45-49-69(50-46-67)79(65-41-33-57(34-42-65)73-53-81-75-27-15-13-25-71(73)75)63-37-29-55(30-38-63)56-31-39-64(40-32-56)80(66-43-35-58(36-44-66)74-54-82-76-28-16-14-26-72(74)76)70-51-47-68(48-52-70)78(61-21-9-3-10-22-61)62-23-11-4-12-24-62/h1-54H
• InChIKey: JFWPVBPWFLUSND-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.43
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The IUPAC name of 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine (CID 59720656) is 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6csc7ccccc67)cc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)c3ccc(-c4csc5ccccc45)cc3)cc2)cc1.

What is the InChIKey of 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

The InChIKey is JFWPVBPWFLUSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N4S2/c1-5-17-59(18-6-1)77(60-19-7-2-8-20-60)67-45-49-69(50-46-67)79(65-41-33-57(34-42-65)73-53-81-75-27-15-13-25-71(73)75)63-37-29-55(30-38-63)56-31-39-64(40-32-56)80(66-43-35-58(36-44-66)74-54-82-76-28-16-14-26-72(74)76)70-51-47-68(48-52-70)78(61-21-9-3-10-22-61)62-23-11-4-12-24-62/h1-54H.

What are the key properties of 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine?

4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine has a molecular weight of 1087.43 g/mol, XLogP of 23.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(1-benzothiophen-3-yl)phenyl]-4-N-[4-[4-[4-(1-benzothiophen-3-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine is sourced from PubChem (CID 59720656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).