[11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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

C110H90BN3Si3 — CID 168783327

About [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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 168783327) has the molecular formula C110H90BN3Si3 and a molecular weight of 1549.02 g/mol. Its IUPAC name is [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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: 168783327
• Molecular Formula: C110H90BN3Si3
• Molecular Weight: 1549.02 g/mol
• Exact Mass: 1547.65
• IUPAC Name: [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1)c1c(cccc1-c1ccccc1)B3c1cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc1N2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C110H90BN3Si3/c1-109(2,3)80-60-71-102-98(74-80)99-75-81(110(4,5)6)61-72-103(99)113(102)84-76-105-107-106(77-84)114(83-64-68-95(69-65-83)116(88-46-25-11-26-47-88,89-48-27-12-28-49-89)90-50-29-13-30-51-90)108-97(79-38-17-7-18-39-79)58-37-59-100(108)111(107)101-78-96(117(91-52-31-14-32-53-91,92-54-33-15-34-55-92)93-56-35-16-36-57-93)70-73-104(101)112(105)82-62-66-94(67-63-82)115(85-40-19-8-20-41-85,86-42-21-9-22-43-86)87-44-23-10-24-45-87/h7-78H,1-6H3
• InChIKey: ASPDBRCKXGYBJA-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1549.02
LogP ≤ 5	17.26
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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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 168783327) is [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1)c1c(cccc1-c1ccccc1)B3c1cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc1N2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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 ASPDBRCKXGYBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H90BN3Si3/c1-109(2,3)80-60-71-102-98(74-80)99-75-81(110(4,5)6)61-72-103(99)113(102)84-76-105-107-106(77-84)114(83-64-68-95(69-65-83)116(88-46-25-11-26-47-88,89-48-27-12-28-49-89)90-50-29-13-30-51-90)108-97(79-38-17-7-18-39-79)58-37-59-100(108)111(107)101-78-96(117(91-52-31-14-32-53-91,92-54-33-15-34-55-92)93-56-35-16-36-57-93)70-73-104(101)112(105)82-62-66-94(67-63-82)115(85-40-19-8-20-41-85,86-42-21-9-22-43-86)87-44-23-10-24-45-87/h7-78H,1-6H3.

What are the key properties of [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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 1549.02 g/mol, XLogP of 17.26, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(3,6-ditert-butylcarbazol-9-yl)-16-phenyl-8,14-bis(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 168783327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).