[3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

C94H88BN3Si2 — CID 168783642

About [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane

[3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (PubChem CID 168783642) has the molecular formula C94H88BN3Si2 and a molecular weight of 1326.74 g/mol. Its IUPAC name is [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168783642
• Molecular Formula: C94H88BN3Si2
• Molecular Weight: 1326.74 g/mol
• Exact Mass: 1325.66
• IUPAC Name: [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(c31)N2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C94H88BN3Si2/c1-91(2,3)65-46-54-84-80(58-65)81-59-66(92(4,5)6)47-55-85(81)98(84)71-63-88-90-89(64-71)97(70-32-31-45-79(62-70)100(75-39-25-16-26-40-75,76-41-27-17-28-42-76)77-43-29-18-30-44-77)87-57-49-68(94(10,11)12)61-83(87)95(90)82-60-67(93(7,8)9)48-56-86(82)96(88)69-50-52-78(53-51-69)99(72-33-19-13-20-34-72,73-35-21-14-22-36-73)74-37-23-15-24-38-74/h13-64H,1-12H3
• InChIKey: GPABMWUOGGFQKA-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.74
LogP ≤ 5	16.81
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 [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane (CID 168783642) is [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc(c31)N2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

The InChIKey is GPABMWUOGGFQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H88BN3Si2/c1-91(2,3)65-46-54-84-80(58-65)81-59-66(92(4,5)6)47-55-85(81)98(84)71-63-88-90-89(64-71)97(70-32-31-45-79(62-70)100(75-39-25-16-26-40-75,76-41-27-17-28-42-76)77-43-29-18-30-44-77)87-57-49-68(94(10,11)12)61-83(87)95(90)82-60-67(93(7,8)9)48-56-86(82)96(88)69-50-52-78(53-51-69)99(72-33-19-13-20-34-72,73-35-21-14-22-36-73)74-37-23-15-24-38-74/h13-64H,1-12H3.

What are the key properties of [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane?

[3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane has a molecular weight of 1326.74 g/mol, XLogP of 16.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,18-ditert-butyl-11-(3,6-ditert-butylcarbazol-9-yl)-14-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168783642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).