6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

C42H29N3Si — CID 153487840

About 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile

6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (PubChem CID 153487840) has the molecular formula C42H29N3Si and a molecular weight of 603.80 g/mol. Its IUPAC name is 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
• PubChem CID: 153487840
• Molecular Formula: C42H29N3Si
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.21
• IUPAC Name: 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3cccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)c3)c2)n1
• InChI: InChI=1S/C42H29N3Si/c43-30-34-17-13-23-38(44-34)33-16-11-14-31(28-33)32-15-12-18-35(29-32)45-39-24-7-9-26-41(39)46(36-19-3-1-4-20-36,37-21-5-2-6-22-37)42-27-10-8-25-40(42)45/h1-29H
• InChIKey: ANXJHFLRNACUFL-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 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The IUPAC name of 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile (CID 153487840) is 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is N#Cc1cccc(-c2cccc(-c3cccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)c3)c2)n1.

What is the InChIKey of 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

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

What are the key properties of 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile?

6-[3-[3-(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 6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 153487840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).