5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C40H34N4Si2 — CID 153433654

About 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 153433654) has the molecular formula C40H34N4Si2 and a molecular weight of 626.91 g/mol. Its IUPAC name is 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 153433654
• Molecular Formula: C40H34N4Si2
• Molecular Weight: 626.91 g/mol
• Exact Mass: 626.23
• IUPAC Name: 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: [C-]#[N+]c1ccc(N2c3ccccc3[Si](C)(C)c3ccccc32)cc1-c1cc(N2c3ccccc3[Si](C)(C)c3ccccc32)ccn1
• InChI: InChI=1S/C40H34N4Si2/c1-41-31-23-22-28(43-33-14-6-10-18-37(33)45(2,3)38-19-11-7-15-34(38)43)26-30(31)32-27-29(24-25-42-32)44-35-16-8-12-20-39(35)46(4,5)40-21-13-9-17-36(40)44/h6-27H,2-5H3
• InChIKey: QPALOIDVPXCHKO-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 23.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.91
LogP ≤ 5	8.51
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 153433654) is 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline is [C-]#[N+]c1ccc(N2c3ccccc3[Si](C)(C)c3ccccc32)cc1-c1cc(N2c3ccccc3[Si](C)(C)c3ccccc32)ccn1.

What is the InChIKey of 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is QPALOIDVPXCHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4Si2/c1-41-31-23-22-28(43-33-14-6-10-18-37(33)45(2,3)38-19-11-7-15-34(38)43)26-30(31)32-27-29(24-25-42-32)44-35-16-8-12-20-39(35)46(4,5)40-21-13-9-17-36(40)44/h6-27H,2-5H3.

What are the key properties of 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 626.91 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 153433654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).