[3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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

C110H90BN3Si3 — CID 168783523

About [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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 168783523) has the molecular formula C110H90BN3Si3 and a molecular weight of 1549.02 g/mol. Its IUPAC name is [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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: 168783523
• Molecular Formula: C110H90BN3Si3
• Molecular Weight: 1549.02 g/mol
• Exact Mass: 1547.65
• IUPAC Name: [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c3)c3ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc3B5c3cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc3N4c3ccc(-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C110H90BN3Si3/c1-109(2,3)81-62-68-98-99-69-63-82(110(4,5)6)73-105(99)114(104(98)72-81)85-75-106-108-107(76-85)113(84-40-37-59-95(74-84)115(86-41-19-8-20-42-86,87-43-21-9-22-44-87)88-45-23-10-24-46-88)103-71-67-97(117(92-53-31-14-32-54-92,93-55-33-15-34-56-93)94-57-35-16-36-58-94)78-101(103)111(108)100-77-96(66-70-102(100)112(106)83-64-60-80(61-65-83)79-38-17-7-18-39-79)116(89-47-25-11-26-48-89,90-49-27-12-28-50-90)91-51-29-13-30-52-91/h7-78H,1-6H3
• InChIKey: DVFVTPXNLLVUKT-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 [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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 168783523) is [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c3)c3ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc3B5c3cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc3N4c3ccc(-c4ccccc4)cc3)c2c1.

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

What are the key properties of [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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 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 [3-[11-(2,7-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-4,18-bis(triphenylsilyl)-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 168783523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).