[3-[11-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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 168783997

About [3-[11-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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 168783997) has the molecular formula C110H90BN3Si3 and a molecular weight of 1549.02 g/mol. Its IUPAC name is [3-[11-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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: 168783997
• Molecular Formula: C110H90BN3Si3
• Molecular Weight: 1549.02 g/mol
• Exact Mass: 1547.65
• IUPAC Name: [3-[11-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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)c1cc(-c2ccc(N3c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4B4c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C110H90BN3Si3/c1-109(2,3)81-71-80(72-82(73-81)110(4,5)6)79-63-65-83(66-64-79)112-104-70-68-96(116(89-46-22-10-23-47-89,90-48-24-11-25-49-90)91-50-26-12-27-51-91)77-101(104)111-100-69-67-97(117(92-52-28-13-29-53-92,93-54-30-14-31-55-93)94-56-32-15-33-57-94)78-105(100)113(107-76-85(75-106(112)108(107)111)114-102-61-36-34-59-98(102)99-60-35-37-62-103(99)114)84-39-38-58-95(74-84)115(86-40-16-7-17-41-86,87-42-18-8-19-43-87)88-44-20-9-21-45-88/h7-78H,1-6H3
• InChIKey: PDOWSKXHPFQXHZ-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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 168783997) is [3-[11-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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)c1cc(-c2ccc(N3c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4B4c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc(C(C)(C)C)c1.

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

What are the key properties of [3-[11-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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-carbazol-9-yl-14-[4-(3,5-ditert-butylphenyl)phenyl]-5,18-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 168783997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).