7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine

C68H56N4S — CID 146251257

About 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine

7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251257) has the molecular formula C68H56N4S and a molecular weight of 961.29 g/mol. Its IUPAC name is 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 146251257
• Molecular Formula: C68H56N4S
• Molecular Weight: 961.29 g/mol
• Exact Mass: 960.42
• IUPAC Name: 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C68H56N4S/c1-67(2,3)54-28-37-62-60(43-54)61-44-55(68(4,5)6)29-38-63(61)72(62)58-34-26-50(27-35-58)59-36-39-64(66-65(59)69-73-70-66)71(56-30-22-48(23-31-56)45-16-10-7-11-17-45)57-32-24-49(25-33-57)53-41-51(46-18-12-8-13-19-46)40-52(42-53)47-20-14-9-15-21-47/h7-44H,1-6H3
• InChIKey: MIDNUFPNIGHMTN-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.29
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (CID 146251257) is 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3nsnc23)cc1.

What is the InChIKey of 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The InChIKey is MIDNUFPNIGHMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56N4S/c1-67(2,3)54-28-37-62-60(43-54)61-44-55(68(4,5)6)29-38-63(61)72(62)58-34-26-50(27-35-58)59-36-39-64(66-65(59)69-73-70-66)71(56-30-22-48(23-31-56)45-16-10-7-11-17-45)57-32-24-49(25-33-57)53-41-51(46-18-12-8-13-19-46)40-52(42-53)47-20-14-9-15-21-47/h7-44H,1-6H3.

What are the key properties of 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 961.29 g/mol, XLogP of 19.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).