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

C80H64N4S — CID 155135841

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

7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 155135841) has the molecular formula C80H64N4S and a molecular weight of 1113.49 g/mol. Its IUPAC name is 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155135841
• Molecular Formula: C80H64N4S
• Molecular Weight: 1113.49 g/mol
• Exact Mass: 1112.49
• IUPAC Name: 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)ccc3n4-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c5nsnc45)cc3)cc2)cc1
• InChI: InChI=1S/C80H64N4S/c1-79(2,3)66-37-25-57(26-38-66)55-17-21-61(22-18-55)64-35-48-74-72(51-64)73-52-65(62-23-19-56(20-24-62)58-27-39-67(40-28-58)80(4,5)6)36-49-75(73)84(74)70-45-33-63(34-46-70)71-47-50-76(78-77(71)81-85-82-78)83(68-41-29-59(30-42-68)53-13-9-7-10-14-53)69-43-31-60(32-44-69)54-15-11-8-12-16-54/h7-52H,1-6H3
• InChIKey: JGINCSABHMYAGW-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.49
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (CID 155135841) is 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is CC(C)(C)c1ccc(-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)ccc3n4-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)c5nsnc45)cc3)cc2)cc1.

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

The InChIKey is JGINCSABHMYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H64N4S/c1-79(2,3)66-37-25-57(26-38-66)55-17-21-61(22-18-55)64-35-48-74-72(51-64)73-52-65(62-23-19-56(20-24-62)58-27-39-67(40-28-58)80(4,5)6)36-49-75(73)84(74)70-45-33-63(34-46-70)71-47-50-76(78-77(71)81-85-82-78)83(68-41-29-59(30-42-68)53-13-9-7-10-14-53)69-43-31-60(32-44-69)54-15-11-8-12-16-54/h7-52H,1-6H3.

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

7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1113.49 g/mol, XLogP of 22.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155135841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).