[4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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

C104H86BN3Si3 — CID 168783592

About [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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

[4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 168783592) has the molecular formula C104H86BN3Si3 and a molecular weight of 1472.92 g/mol. Its IUPAC name is [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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: [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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: 168783592
• Molecular Formula: C104H86BN3Si3
• Molecular Weight: 1472.92 g/mol
• Exact Mass: 1471.62
• IUPAC Name: [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1)c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1B3c1cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc1N2c1ccccc1
• InChI: InChI=1S/C104H86BN3Si3/c1-103(2,3)75-57-65-96-92(69-75)93-70-76(104(4,5)6)58-66-97(93)108(96)79-71-100-102-101(72-79)107(78-59-61-89(62-60-78)109(80-39-19-8-20-40-80,81-41-21-9-22-42-81)82-43-23-10-24-44-82)99-68-64-91(111(86-51-31-14-32-52-86,87-53-33-15-34-54-87)88-55-35-16-36-56-88)74-95(99)105(102)94-73-90(63-67-98(94)106(100)77-37-17-7-18-38-77)110(83-45-25-11-26-46-83,84-47-27-12-28-48-84)85-49-29-13-30-50-85/h7-74H,1-6H3
• InChIKey: JEWJCJXDOMMJED-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1472.92
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 [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 168783592) is [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1)c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1B3c1cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc1N2c1ccccc1.

What is the InChIKey of [4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 JEWJCJXDOMMJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H86BN3Si3/c1-103(2,3)75-57-65-96-92(69-75)93-70-76(104(4,5)6)58-66-97(93)108(96)79-71-100-102-101(72-79)107(78-59-61-89(62-60-78)109(80-39-19-8-20-40-80,81-41-21-9-22-42-81)82-43-23-10-24-44-82)99-68-64-91(111(86-51-31-14-32-52-86,87-53-33-15-34-54-87)88-55-35-16-36-56-88)74-95(99)105(102)94-73-90(63-67-98(94)106(100)77-37-17-7-18-38-77)110(83-45-25-11-26-46-83,84-47-27-12-28-48-84)85-49-29-13-30-50-85/h7-74H,1-6H3.

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

[4-[11-(3,6-ditert-butylcarbazol-9-yl)-14-phenyl-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 1472.92 g/mol, XLogP of 15.59, 15 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)-14-phenyl-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 168783592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).