[4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane

C80H76BN3Si2 — CID 158076266

About [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane

[4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane (PubChem CID 158076266) has the molecular formula C80H76BN3Si2 and a molecular weight of 1146.49 g/mol. Its IUPAC name is [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane
• PubChem CID: 158076266
• Molecular Formula: C80H76BN3Si2
• Molecular Weight: 1146.49 g/mol
• Exact Mass: 1145.57
• IUPAC Name: [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccc([Si](C)(C)C)cc1)c1ccccc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccc([Si](C)(C)C)cc1
• InChI: InChI=1S/C80H76BN3Si2/c1-79(2,3)57-41-47-70-66(49-57)67-50-58(80(4,5)6)42-48-71(67)82(70)59-51-74-76-75(52-59)84(78-63(54-27-17-14-18-28-54)30-24-32-65(78)56-39-45-61(46-40-56)86(10,11)12)73-36-22-20-34-69(73)81(76)68-33-19-21-35-72(68)83(74)77-62(53-25-15-13-16-26-53)29-23-31-64(77)55-37-43-60(44-38-55)85(7,8)9/h13-52H,1-12H3
• InChIKey: TWLBQBMDVHEPCD-UHFFFAOYSA-N
• XLogP: 19.22
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.49
LogP ≤ 5	19.22
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 [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane?

The IUPAC name of [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane (CID 158076266) is [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane.

What is the SMILES notation for [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane?

The canonical SMILES for [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccc([Si](C)(C)C)cc1)c1ccccc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccc([Si](C)(C)C)cc1.

What is the InChIKey of [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane?

The InChIKey is TWLBQBMDVHEPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76BN3Si2/c1-79(2,3)57-41-47-70-66(49-57)67-50-58(80(4,5)6)42-48-71(67)82(70)59-51-74-76-75(52-59)84(78-63(54-27-17-14-18-28-54)30-24-32-65(78)56-39-45-61(46-40-56)86(10,11)12)73-36-22-20-34-69(73)81(76)68-33-19-21-35-72(68)83(74)77-62(53-25-15-13-16-26-53)29-23-31-64(77)55-37-43-60(44-38-55)85(7,8)9/h13-52H,1-12H3.

What are the key properties of [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane?

[4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane has a molecular weight of 1146.49 g/mol, XLogP of 19.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[11-(3,6-ditert-butylcarbazol-9-yl)-14-[2-phenyl-6-(4-trimethylsilylphenyl)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]-3-phenylphenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 158076266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).