[11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane

C105H80BN3Si3 — CID 168784481

About [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane

[11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane (PubChem CID 168784481) has the molecular formula C105H80BN3Si3 and a molecular weight of 1478.89 g/mol. Its IUPAC name is [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane
• PubChem CID: 168784481
• Molecular Formula: C105H80BN3Si3
• Molecular Weight: 1478.89 g/mol
• Exact Mass: 1477.58
• IUPAC Name: [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane
• SMILES: Cc1ccc(-c2ccc3c(c2)B2c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4N(c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc(c42)N3c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C105H80BN3Si3/c1-75-53-57-78(58-54-75)79-59-67-100-95(71-79)106-96-74-92(111(85-39-19-7-20-40-85,86-41-21-8-22-42-86)87-43-23-9-24-44-87)64-68-99(96)107(80-60-62-91(63-61-80)110(82-33-13-4-14-34-82,83-35-15-5-16-36-83)84-37-17-6-18-38-84)102-72-81(108-97-65-55-76(2)69-93(97)94-70-77(3)56-66-98(94)108)73-103(105(102)106)109(100)101-51-31-32-52-104(101)112(88-45-25-10-26-46-88,89-47-27-11-28-48-89)90-49-29-12-30-50-90/h4-74H,1-3H3
• InChIKey: WZECXPOTJYHVET-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.89
LogP ≤ 5	15.59
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 [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane?

The IUPAC name of [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane (CID 168784481) is [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane.

What is the SMILES notation for [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane?

The canonical SMILES for [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane is Cc1ccc(-c2ccc3c(c2)B2c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4N(c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(-n5c6ccc(C)cc6c6cc(C)ccc65)cc(c42)N3c2ccccc2[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane?

The InChIKey is WZECXPOTJYHVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H80BN3Si3/c1-75-53-57-78(58-54-75)79-59-67-100-95(71-79)106-96-74-92(111(85-39-19-7-20-40-85,86-41-21-8-22-42-86)87-43-23-9-24-44-87)64-68-99(96)107(80-60-62-91(63-61-80)110(82-33-13-4-14-34-82,83-35-15-5-16-36-83)84-37-17-6-18-38-84)102-72-81(108-97-65-55-76(2)69-93(97)94-70-77(3)56-66-98(94)108)73-103(105(102)106)109(100)101-51-31-32-52-104(101)112(88-45-25-10-26-46-88,89-47-27-11-28-48-89)90-49-29-12-30-50-90/h4-74H,1-3H3.

What are the key properties of [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane?

[11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane has a molecular weight of 1478.89 g/mol, XLogP of 15.59, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(3,6-dimethylcarbazol-9-yl)-18-(4-methylphenyl)-14-(2-triphenylsilylphenyl)-8-(4-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-triphenylsilane is sourced from PubChem (CID 168784481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).