triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane

C42H31BN2Si — CID 171767026

About triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane

triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane (PubChem CID 171767026) has the molecular formula C42H31BN2Si and a molecular weight of 602.62 g/mol. Its IUPAC name is triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane.

Molecular Properties

• Compound Name: triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane
• PubChem CID: 171767026
• Molecular Formula: C42H31BN2Si
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.23
• IUPAC Name: triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C42H31BN2Si/c1-5-18-32(19-6-1)44-38-28-15-13-26-36(38)43-37-27-14-16-29-39(37)45(41-31-17-30-40(44)42(41)43)46(33-20-7-2-8-21-33,34-22-9-3-10-23-34)35-24-11-4-12-25-35/h1-31H
• InChIKey: PWQNCDAEZUGZLA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane?

The IUPAC name of triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane (CID 171767026) is triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane.

What is the SMILES notation for triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane?

The canonical SMILES for triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane is c1ccc(N2c3ccccc3B3c4ccccc4N([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane?

The InChIKey is PWQNCDAEZUGZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN2Si/c1-5-18-32(19-6-1)44-38-28-15-13-26-36(38)43-37-27-14-16-29-39(37)45(41-31-17-30-40(44)42(41)43)46(33-20-7-2-8-21-33,34-22-9-3-10-23-34)35-24-11-4-12-25-35/h1-31H.

What are the key properties of triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane?

triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane has a molecular weight of 602.62 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triphenyl-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)silane is sourced from PubChem (CID 171767026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).