[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane

C54H36N2SSi — CID 140842470

About [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane

[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane (PubChem CID 140842470) has the molecular formula C54H36N2SSi and a molecular weight of 773.05 g/mol. Its IUPAC name is [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane.

Molecular Properties

• Compound Name: [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane
• PubChem CID: 140842470
• Molecular Formula: C54H36N2SSi
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.24
• IUPAC Name: [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane
• SMILES: c1ccc(-n2c3ccccc3c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c4)ccc32)cc1
• InChI: InChI=1S/C54H36N2SSi/c1-4-17-37(18-5-1)55-49-28-13-10-25-43(49)46-34-42(31-32-51(46)55)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)41-24-16-19-38(33-41)56-50-29-14-11-26-44(50)47-35-48-45-27-12-15-30-53(45)57-54(48)36-52(47)56/h1-36H
• InChIKey: MMFAXZPPDKKVHC-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane?

The IUPAC name of [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane (CID 140842470) is [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane.

What is the SMILES notation for [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane?

The canonical SMILES for [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane is c1ccc(-n2c3ccccc3c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)c4)ccc32)cc1.

What is the InChIKey of [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane?

The InChIKey is MMFAXZPPDKKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2SSi/c1-4-17-37(18-5-1)55-49-28-13-10-25-43(49)46-34-42(31-32-51(46)55)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)41-24-16-19-38(33-41)56-50-29-14-11-26-44(50)47-35-48-45-27-12-15-30-53(45)57-54(48)36-52(47)56/h1-36H.

What are the key properties of [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane?

[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane has a molecular weight of 773.05 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane is sourced from PubChem (CID 140842470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).