9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole

C40H27N3Si — CID 155784528

About 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole

9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole (PubChem CID 155784528) has the molecular formula C40H27N3Si and a molecular weight of 577.76 g/mol. Its IUPAC name is 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole.

Molecular Properties

• Compound Name: 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole
• PubChem CID: 155784528
• Molecular Formula: C40H27N3Si
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.20
• IUPAC Name: 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole
• SMILES: c1ccc(-n2c3ccccc3c3cnc(-c4ccc([Si]5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)nc32)cc1
• InChI: InChI=1S/C40H27N3Si/c1-3-13-29(14-4-1)43-36-20-10-7-17-32(36)35-27-41-39(42-40(35)43)28-23-25-31(26-24-28)44(30-15-5-2-6-16-30)37-21-11-8-18-33(37)34-19-9-12-22-38(34)44/h1-27H
• InChIKey: NYCMGAUEHKFZKY-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	6.60
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 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole?

The IUPAC name of 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole (CID 155784528) is 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole.

What is the SMILES notation for 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole?

The canonical SMILES for 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole is c1ccc(-n2c3ccccc3c3cnc(-c4ccc([Si]5(c6ccccc6)c6ccccc6-c6ccccc65)cc4)nc32)cc1.

What is the InChIKey of 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole?

The InChIKey is NYCMGAUEHKFZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3Si/c1-3-13-29(14-4-1)43-36-20-10-7-17-32(36)35-27-41-39(42-40(35)43)28-23-25-31(26-24-28)44(30-15-5-2-6-16-30)37-21-11-8-18-33(37)34-19-9-12-22-38(34)44/h1-27H.

What are the key properties of 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole?

9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole has a molecular weight of 577.76 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-2-[4-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 155784528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).