7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

C96H61N7S — CID 155135880

About 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine

7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 155135880) has the molecular formula C96H61N7S and a molecular weight of 1344.66 g/mol. Its IUPAC name is 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155135880
• Molecular Formula: C96H61N7S
• Molecular Weight: 1344.66 g/mol
• Exact Mass: 1343.47
• IUPAC Name: 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
• SMILES: c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)cc5c5cc(-c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)ccc54)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C96H61N7S/c1-2-16-71(17-3-1)99(72-52-54-76(55-53-72)102-90-28-14-8-22-82(90)83-23-9-15-29-91(83)102)94-59-56-77(95-96(94)98-104-97-95)68-42-50-75(51-43-68)103-92-57-44-69(66-34-30-62(31-35-66)64-38-46-73(47-39-64)100-86-24-10-4-18-78(86)79-19-5-11-25-87(79)100)60-84(92)85-61-70(45-58-93(85)103)67-36-32-63(33-37-67)65-40-48-74(49-41-65)101-88-26-12-6-20-80(88)81-21-7-13-27-89(81)101/h1-61H
• InChIKey: WVDUJUJJZGQCRG-UHFFFAOYSA-N
• XLogP: 25.88
• TPSA: 48.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.66
LogP ≤ 5	25.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine (CID 155135880) is 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)cc5c5cc(-c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)ccc54)cc3)c3nsnc23)cc1.

What is the InChIKey of 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

The InChIKey is WVDUJUJJZGQCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61N7S/c1-2-16-71(17-3-1)99(72-52-54-76(55-53-72)102-90-28-14-8-22-82(90)83-23-9-15-29-91(83)102)94-59-56-77(95-96(94)98-104-97-95)68-42-50-75(51-43-68)103-92-57-44-69(66-34-30-62(31-35-66)64-38-46-73(47-39-64)100-86-24-10-4-18-78(86)79-19-5-11-25-87(79)100)60-84(92)85-61-70(45-58-93(85)103)67-36-32-63(33-37-67)65-40-48-74(49-41-65)101-88-26-12-6-20-80(88)81-21-7-13-27-89(81)101/h1-61H.

What are the key properties of 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine?

7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1344.66 g/mol, XLogP of 25.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155135880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).