3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile

C42H34N4Si2 — CID 158925413

About 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile

3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile (PubChem CID 158925413) has the molecular formula C42H34N4Si2 and a molecular weight of 650.93 g/mol. Its IUPAC name is 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile
• PubChem CID: 158925413
• Molecular Formula: C42H34N4Si2
• Molecular Weight: 650.93 g/mol
• Exact Mass: 650.23
• IUPAC Name: 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile
• SMILES: C[Si]1(C)c2ccccc2N(c2cc(C#N)cc(-c3cc(C#N)cc(N4c5ccccc5[Si](C)(C)c5ccccc54)c3)c2)c2ccccc21
• InChI: InChI=1S/C42H34N4Si2/c1-47(2)39-17-9-5-13-35(39)45(36-14-6-10-18-40(36)47)33-23-29(27-43)21-31(25-33)32-22-30(28-44)24-34(26-32)46-37-15-7-11-19-41(37)48(3,4)42-20-12-8-16-38(42)46/h5-26H,1-4H3
• InChIKey: PZJPGGQPIKYEGY-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.93
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile?

The IUPAC name of 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile (CID 158925413) is 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile.

What is the SMILES notation for 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile?

The canonical SMILES for 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile is C[Si]1(C)c2ccccc2N(c2cc(C#N)cc(-c3cc(C#N)cc(N4c5ccccc5[Si](C)(C)c5ccccc54)c3)c2)c2ccccc21.

What is the InChIKey of 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile?

The InChIKey is PZJPGGQPIKYEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4Si2/c1-47(2)39-17-9-5-13-35(39)45(36-14-6-10-18-40(36)47)33-23-29(27-43)21-31(25-33)32-22-30(28-44)24-34(26-32)46-37-15-7-11-19-41(37)48(3,4)42-20-12-8-16-38(42)46/h5-26H,1-4H3.

What are the key properties of 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile?

3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile has a molecular weight of 650.93 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)phenyl]-5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)benzonitrile is sourced from PubChem (CID 158925413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).