N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline

C56H40N2S — CID 167040741

About N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline

N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline (PubChem CID 167040741) has the molecular formula C56H40N2S and a molecular weight of 773.02 g/mol. Its IUPAC name is N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline
• PubChem CID: 167040741
• Molecular Formula: C56H40N2S
• Molecular Weight: 773.02 g/mol
• Exact Mass: 772.29
• IUPAC Name: N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline
• SMILES: C1=C(c2ccccc2)C(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc4c3sc3c5ccccc5n(-c5ccccc5)c43)cc2)=CCC1
• InChI: InChI=1S/C56H40N2S/c1-4-15-39(16-5-1)40-27-29-41(30-28-40)42-31-35-46(36-32-42)57(52-25-12-10-21-48(52)43-17-6-2-7-18-43)47-37-33-44(34-38-47)49-23-14-24-51-54-56(59-55(49)51)50-22-11-13-26-53(50)58(54)45-19-8-3-9-20-45/h1-9,11,13-38H,10,12H2
• InChIKey: WXPIDOWATZJEAV-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.02
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline (CID 167040741) is N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline is C1=C(c2ccccc2)C(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3cccc4c3sc3c5ccccc5n(-c5ccccc5)c43)cc2)=CCC1.

What is the InChIKey of N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline?

The InChIKey is WXPIDOWATZJEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2S/c1-4-15-39(16-5-1)40-27-29-41(30-28-40)42-31-35-46(36-32-42)57(52-25-12-10-21-48(52)43-17-6-2-7-18-43)47-37-33-44(34-38-47)49-23-14-24-51-54-56(59-55(49)51)50-22-11-13-26-53(50)58(54)45-19-8-3-9-20-45/h1-9,11,13-38H,10,12H2.

What are the key properties of N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline?

N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline has a molecular weight of 773.02 g/mol, XLogP of 15.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)phenyl]-N-(6-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 167040741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).