4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

C42H29N3Si — CID 153487903

About 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (PubChem CID 153487903) has the molecular formula C42H29N3Si and a molecular weight of 603.80 g/mol. Its IUPAC name is 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
• PubChem CID: 153487903
• Molecular Formula: C42H29N3Si
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.21
• IUPAC Name: 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2ccccc2-c2ccccc2N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccn1
• InChI: InChI=1S/C42H29N3Si/c43-30-32-29-31(27-28-44-32)35-19-7-8-20-36(35)37-21-9-10-22-38(37)45-39-23-11-13-25-41(39)46(33-15-3-1-4-16-33,34-17-5-2-6-18-34)42-26-14-12-24-40(42)45/h1-29H
• InChIKey: HDYVTXDCEAHEAY-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 39.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	7.45
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 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (CID 153487903) is 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is N#Cc1cc(-c2ccccc2-c2ccccc2N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccn1.

What is the InChIKey of 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The InChIKey is HDYVTXDCEAHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3Si/c43-30-32-29-31(27-28-44-32)35-19-7-8-20-36(35)37-21-9-10-22-38(37)45-39-23-11-13-25-41(39)46(33-15-3-1-4-16-33,34-17-5-2-6-18-34)42-26-14-12-24-40(42)45/h1-29H.

What are the key properties of 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 603.80 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 153487903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).