7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine

C90H64N4S3 — CID 155445466

About 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine

7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 155445466) has the molecular formula C90H64N4S3 and a molecular weight of 1297.73 g/mol. Its IUPAC name is 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155445466
• Molecular Formula: C90H64N4S3
• Molecular Weight: 1297.73 g/mol
• Exact Mass: 1296.43
• IUPAC Name: 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7)cc6)c6ccc(-c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7)cc6)c6nsnc56)ccc43)cc2)cc1
• InChI: InChI=1S/C90H64N4S3/c1-8-24-65(25-9-1)66-44-55-74(56-45-66)94-86-39-23-22-38-84(86)85-64-71(50-62-87(85)94)83-61-63-88(90-89(83)91-95-92-90)93(72-51-40-67(41-52-72)69-46-57-81(58-47-69)96(75-26-10-2-11-27-75,76-28-12-3-13-29-76)77-30-14-4-15-31-77)73-53-42-68(43-54-73)70-48-59-82(60-49-70)97(78-32-16-5-17-33-78,79-34-18-6-19-35-79)80-36-20-7-21-37-80/h1-64H
• InChIKey: VQSMFJFFTKXSFL-UHFFFAOYSA-N
• XLogP: 25.61
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.73
LogP ≤ 5	25.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine (CID 155445466) is 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7)cc6)c6ccc(-c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7)cc6)c6nsnc56)ccc43)cc2)cc1.

What is the InChIKey of 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The InChIKey is VQSMFJFFTKXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H64N4S3/c1-8-24-65(25-9-1)66-44-55-74(56-45-66)94-86-39-23-22-38-84(86)85-64-71(50-62-87(85)94)83-61-63-88(90-89(83)91-95-92-90)93(72-51-40-67(41-52-72)69-46-57-81(58-47-69)96(75-26-10-2-11-27-75,76-28-12-3-13-29-76)77-30-14-4-15-31-77)73-53-42-68(43-54-73)70-48-59-82(60-49-70)97(78-32-16-5-17-33-78,79-34-18-6-19-35-79)80-36-20-7-21-37-80/h1-64H.

What are the key properties of 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1297.73 g/mol, XLogP of 25.61, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155445466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).