triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane

C72H53BN2Si — CID 174087041

About triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane

triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane (PubChem CID 174087041) has the molecular formula C72H53BN2Si and a molecular weight of 985.13 g/mol. Its IUPAC name is triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane.

Molecular Properties

• Compound Name: triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane
• PubChem CID: 174087041
• Molecular Formula: C72H53BN2Si
• Molecular Weight: 985.13 g/mol
• Exact Mass: 984.41
• IUPAC Name: triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane
• SMILES: c1ccc(B2c3ccccc3-c3ccccc3N2c2cc(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C72H53BN2Si/c1-8-30-56(31-9-1)72(57-32-10-2-11-33-57,58-34-12-3-13-35-58)59-36-26-28-54(50-59)69-52-61(75-71-49-25-23-47-67(71)66-46-22-24-48-68(66)73(75)60-37-14-4-15-38-60)53-70(74-69)55-29-27-45-65(51-55)76(62-39-16-5-17-40-62,63-41-18-6-19-42-63)64-43-20-7-21-44-64/h1-53H
• InChIKey: BWPJJKDDUNQFFE-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.13
LogP ≤ 5	13.10
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-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane?

The IUPAC name of triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane (CID 174087041) is triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane.

What is the SMILES notation for triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane?

The canonical SMILES for triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane is c1ccc(B2c3ccccc3-c3ccccc3N2c2cc(-c3cccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)cc1.

What is the InChIKey of triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane?

The InChIKey is BWPJJKDDUNQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H53BN2Si/c1-8-30-56(31-9-1)72(57-32-10-2-11-33-57,58-34-12-3-13-35-58)59-36-26-28-54(50-59)69-52-61(75-71-49-25-23-47-67(71)66-46-22-24-48-68(66)73(75)60-37-14-4-15-38-60)53-70(74-69)55-29-27-45-65(51-55)76(62-39-16-5-17-40-62,63-41-18-6-19-42-63)64-43-20-7-21-44-64/h1-53H.

What are the key properties of triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane?

triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane has a molecular weight of 985.13 g/mol, XLogP of 13.10, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane is sourced from PubChem (CID 174087041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).