7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

C₇₈H₅₄N₄SSi — CID 155617414

About 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine

7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 155617414) has the molecular formula C₇₈H₅₄N₄SSi and a molecular weight of 1107.47 g/mol. Its IUPAC name is 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155617414
• Molecular Formula: C₇₈H₅₄N₄SSi
• Molecular Weight: 1107.47 g/mol
• Exact Mass: 1106.38
• IUPAC Name: 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C78H54N4SSi/c1-7-19-55(20-8-1)58-31-41-64(42-32-58)81(65-43-33-59(34-44-65)60-37-47-70(48-38-60)84(67-25-13-4-14-26-67,68-27-15-5-16-28-68)69-29-17-6-18-30-69)76-52-49-71(77-78(76)80-83-79-77)61-35-45-66(46-36-61)82-74-50-39-62(56-21-9-2-10-22-56)53-72(74)73-54-63(40-51-75(73)82)57-23-11-3-12-24-57/h1-54H
• InChIKey: ZVNRWFQCGZTFEI-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.47
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 155617414) is 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine.

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

The canonical SMILES for 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc4)c4nsnc34)cc2)cc1.

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

The InChIKey is ZVNRWFQCGZTFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H54N4SSi/c1-7-19-55(20-8-1)58-31-41-64(42-32-58)81(65-43-33-59(34-44-65)60-37-47-70(48-38-60)84(67-25-13-4-14-26-67,68-27-15-5-16-28-68)69-29-17-6-18-30-69)76-52-49-71(77-78(76)80-83-79-77)61-35-45-66(46-36-61)82-74-50-39-62(56-21-9-2-10-22-56)53-72(74)73-54-63(40-51-75(73)82)57-23-11-3-12-24-57/h1-54H.

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

7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1107.47 g/mol, XLogP of 17.97, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155617414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155617414 — identifiers, structure, computed properties (public domain)

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