4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile

C57H41N3OSi2 — CID 59469965

About 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile

4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile (PubChem CID 59469965) has the molecular formula C57H41N3OSi2 and a molecular weight of 840.15 g/mol. Its IUPAC name is 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile
• PubChem CID: 59469965
• Molecular Formula: C57H41N3OSi2
• Molecular Weight: 840.15 g/mol
• Exact Mass: 839.28
• IUPAC Name: 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H41N3OSi2/c1-59-43-25-33-51(34-26-43)63(48-19-11-5-12-20-48,49-21-13-6-14-22-49)53-36-38-57-55(40-53)54-39-52(35-37-56(54)60(57)44-27-29-45(61-2)30-28-44)62(46-15-7-3-8-16-46,47-17-9-4-10-18-47)50-31-23-42(41-58)24-32-50/h3-40H,2H3
• InChIKey: QGCLGCLHGRLOEC-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.15
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile?

The IUPAC name of 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile (CID 59469965) is 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile.

What is the SMILES notation for 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile?

The canonical SMILES for 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile is [C-]#[N+]c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile?

The InChIKey is QGCLGCLHGRLOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3OSi2/c1-59-43-25-33-51(34-26-43)63(48-19-11-5-12-20-48,49-21-13-6-14-22-49)53-36-38-57-55(40-53)54-39-52(35-37-56(54)60(57)44-27-29-45(61-2)30-28-44)62(46-15-7-3-8-16-46,47-17-9-4-10-18-47)50-31-23-42(41-58)24-32-50/h3-40H,2H3.

What are the key properties of 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile?

4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile has a molecular weight of 840.15 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(4-isocyanophenyl)-diphenylsilyl]-9-(4-methoxyphenyl)carbazol-3-yl]-diphenylsilyl]benzonitrile is sourced from PubChem (CID 59469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).