[4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane

C54H36N2SSi — CID 176802840

About [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane

[4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane (PubChem CID 176802840) has the molecular formula C54H36N2SSi and a molecular weight of 790.15 g/mol. Its IUPAC name is [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane
• PubChem CID: 176802840
• Molecular Formula: C54H36N2SSi
• Molecular Weight: 790.15 g/mol
• Exact Mass: 789.34
• IUPAC Name: [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c4c32)c1[2H]
• InChI: InChI=1S/C54H36N2SSi/c1-4-18-38(19-5-1)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)41-34-32-37(33-35-41)55-47-28-14-12-26-44(47)46-36-50(54-52(53(46)55)45-27-13-17-31-51(45)57-54)56-48-29-15-10-24-42(48)43-25-11-16-30-49(43)56/h1-36H/i10D,11D,12D,13D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D,31D,36D
• InChIKey: LTQNWJKTLPLVEW-FHCNWUFYSA-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	790.15
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 [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane (CID 176802840) is [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(sc3c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c4c32)c1[2H].

What is the InChIKey of [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane?

The InChIKey is LTQNWJKTLPLVEW-FHCNWUFYSA-N. The full InChI is InChI=1S/C54H36N2SSi/c1-4-18-38(19-5-1)58(39-20-6-2-7-21-39,40-22-8-3-9-23-40)41-34-32-37(33-35-41)55-47-28-14-12-26-44(47)46-36-50(54-52(53(46)55)45-27-13-17-31-51(45)57-54)56-48-29-15-10-24-42(48)43-25-11-16-30-49(43)56/h1-36H/i10D,11D,12D,13D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D,31D,36D.

What are the key properties of [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane?

[4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane has a molecular weight of 790.15 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 [4-[1,2,3,4,7,8,9,10,11-nonadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-a]carbazol-12-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 176802840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).