4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C68H57BN2Si — CID 163797081

About 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 163797081) has the molecular formula C68H57BN2Si and a molecular weight of 941.12 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 163797081
• Molecular Formula: C68H57BN2Si
• Molecular Weight: 941.12 g/mol
• Exact Mass: 940.44
• IUPAC Name: 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cc(-c4ccccc4)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C68H57BN2Si/c1-67(2,3)49-35-39-59(56(43-49)47-25-13-8-14-26-47)71-61-40-36-50(68(4,5)6)44-58(61)69-57-32-20-21-33-60(57)70(62-41-48(42-63(71)66(62)69)46-23-11-7-12-24-46)51-37-38-55-54-31-19-22-34-64(54)72(65(55)45-51,52-27-15-9-16-28-52)53-29-17-10-18-30-53/h7-45H,1-6H3
• InChIKey: FALNQLXHHOWKGC-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.12
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 163797081) is 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)[Si](c3ccccc3)(c3ccccc3)c3ccccc3-4)c3cc(-c4ccccc4)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is FALNQLXHHOWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57BN2Si/c1-67(2,3)49-35-39-59(56(43-49)47-25-13-8-14-26-47)71-61-40-36-50(68(4,5)6)44-58(61)69-57-32-20-21-33-60(57)70(62-41-48(42-63(71)66(62)69)46-23-11-7-12-24-46)51-37-38-55-54-31-19-22-34-64(54)72(65(55)45-51,52-27-15-9-16-28-52)53-29-17-10-18-30-53/h7-45H,1-6H3.

What are the key properties of 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 941.12 g/mol, XLogP of 13.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 163797081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).