6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile

C46H32N2OSi — CID 140947513

About 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile

6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile (PubChem CID 140947513) has the molecular formula C46H32N2OSi and a molecular weight of 656.86 g/mol. Its IUPAC name is 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile
• PubChem CID: 140947513
• Molecular Formula: C46H32N2OSi
• Molecular Weight: 656.86 g/mol
• Exact Mass: 656.23
• IUPAC Name: 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile
• SMILES: CC1(C)c2ccc(C#N)cc2-c2cc(-n3c4ccccc4c4c5c(ccc43)[Si](c3ccccc3)(c3ccccc3)c3ccccc3O5)ccc21
• InChI: InChI=1S/C46H32N2OSi/c1-46(2)37-23-21-30(29-47)27-35(37)36-28-31(22-24-38(36)46)48-39-18-10-9-17-34(39)44-40(48)25-26-43-45(44)49-41-19-11-12-20-42(41)50(43,32-13-5-3-6-14-32)33-15-7-4-8-16-33/h3-28H,1-2H3
• InChIKey: HGKXNMNHIRFREF-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 37.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.86
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile?

The IUPAC name of 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile (CID 140947513) is 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile.

What is the SMILES notation for 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile?

The canonical SMILES for 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile is CC1(C)c2ccc(C#N)cc2-c2cc(-n3c4ccccc4c4c5c(ccc43)[Si](c3ccccc3)(c3ccccc3)c3ccccc3O5)ccc21.

What is the InChIKey of 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile?

The InChIKey is HGKXNMNHIRFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2OSi/c1-46(2)37-23-21-30(29-47)27-35(37)36-28-31(22-24-38(36)46)48-39-18-10-9-17-34(39)44-40(48)25-26-43-45(44)49-41-19-11-12-20-42(41)50(43,32-13-5-3-6-14-32)33-15-7-4-8-16-33/h3-28H,1-2H3.

What are the key properties of 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile?

6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile has a molecular weight of 656.86 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8,8-diphenyl-[1,4]benzoxasilino[3,2-c]carbazol-5-yl)-9,9-dimethylfluorene-3-carbonitrile is sourced from PubChem (CID 140947513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).