[3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane

C56H46N2SSi — CID 177132983

About [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane

[3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane (PubChem CID 177132983) has the molecular formula C56H46N2SSi and a molecular weight of 807.15 g/mol. Its IUPAC name is [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane
• PubChem CID: 177132983
• Molecular Formula: C56H46N2SSi
• Molecular Weight: 807.15 g/mol
• Exact Mass: 806.32
• IUPAC Name: [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane
• SMILES: CC12CCCCC1(C)N(c1ccc3c(c1)c1c4sc5ccccc5c4ccc1n3-c1cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c1)c1ccccc12
• InChI: InChI=1S/C56H46N2SSi/c1-55-35-16-17-36-56(55,2)58(50-29-14-13-28-48(50)55)40-31-33-49-47(38-40)53-51(34-32-46-45-27-12-15-30-52(45)59-54(46)53)57(49)39-19-18-26-44(37-39)60(41-20-6-3-7-21-41,42-22-8-4-9-23-42)43-24-10-5-11-25-43/h3-15,18-34,37-38H,16-17,35-36H2,1-2H3
• InChIKey: MELNHMGFYSTCAV-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.15
LogP ≤ 5	12.27
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-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane (CID 177132983) is [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane is CC12CCCCC1(C)N(c1ccc3c(c1)c1c4sc5ccccc5c4ccc1n3-c1cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c1)c1ccccc12.

What is the InChIKey of [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane?

The InChIKey is MELNHMGFYSTCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2SSi/c1-55-35-16-17-36-56(55,2)58(50-29-14-13-28-48(50)55)40-31-33-49-47(38-40)53-51(34-32-46-45-27-12-15-30-52(45)59-54(46)53)57(49)39-19-18-26-44(37-39)60(41-20-6-3-7-21-41,42-22-8-4-9-23-42)43-24-10-5-11-25-43/h3-15,18-34,37-38H,16-17,35-36H2,1-2H3.

What are the key properties of [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane?

[3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane has a molecular weight of 807.15 g/mol, XLogP of 12.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177132983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).