[4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane

C98H80BN3Si2 — CID 168783599

About [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane

[4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane (PubChem CID 168783599) has the molecular formula C98H80BN3Si2 and a molecular weight of 1366.72 g/mol. Its IUPAC name is [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane
• PubChem CID: 168783599
• Molecular Formula: C98H80BN3Si2
• Molecular Weight: 1366.72 g/mol
• Exact Mass: 1365.60
• IUPAC Name: [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1)c1cccc(-c4ccccc4)c1B3c1c(-c3ccccc3)cccc1N2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C98H80BN3Si2/c1-97(2,3)71-53-63-88-86(65-71)87-66-72(98(4,5)6)54-64-89(87)102(88)75-67-92-96-93(68-75)101(74-57-61-83(62-58-74)104(79-43-25-12-26-44-79,80-45-27-13-28-46-80)81-47-29-14-30-48-81)91-52-32-50-85(70-35-17-8-18-36-70)95(91)99(96)94-84(69-33-15-7-16-34-69)49-31-51-90(94)100(92)73-55-59-82(60-56-73)103(76-37-19-9-20-38-76,77-39-21-10-22-40-77)78-41-23-11-24-42-78/h7-68H,1-6H3
• InChIKey: OZUKXGJUWUEWDP-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1366.72
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane?

The IUPAC name of [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane (CID 168783599) is [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane?

The canonical SMILES for [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1)c1cccc(-c4ccccc4)c1B3c1c(-c3ccccc3)cccc1N2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane?

The InChIKey is OZUKXGJUWUEWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H80BN3Si2/c1-97(2,3)71-53-63-88-86(65-71)87-66-72(98(4,5)6)54-64-89(87)102(88)75-67-92-96-93(68-75)101(74-57-61-83(62-58-74)104(79-43-25-12-26-44-79,80-45-27-13-28-46-80)81-47-29-14-30-48-81)91-52-32-50-85(70-35-17-8-18-36-70)95(91)99(96)94-84(69-33-15-7-16-34-69)49-31-51-90(94)100(92)73-55-59-82(60-56-73)103(76-37-19-9-20-38-76,77-39-21-10-22-40-77)78-41-23-11-24-42-78/h7-68H,1-6H3.

What are the key properties of [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane?

[4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane has a molecular weight of 1366.72 g/mol, XLogP of 17.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-(3,6-ditert-butylcarbazol-9-yl)-3,19-diphenyl-14-(4-triphenylsilylphenyl)-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]phenyl]-triphenylsilane is sourced from PubChem (CID 168783599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).