[3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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

C112H99BN4Si2 — CID 168783397

About [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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 168783397) has the molecular formula C112H99BN4Si2 and a molecular weight of 1568.04 g/mol. Its IUPAC name is [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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: 168783397
• Molecular Formula: C112H99BN4Si2
• Molecular Weight: 1568.04 g/mol
• Exact Mass: 1566.75
• IUPAC Name: [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1N3c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C112H99BN4Si2/c1-109(2,3)78-53-63-100-94(67-78)95-68-79(110(4,5)6)54-64-101(95)115(100)84-59-61-98-104(72-84)114(82-57-51-77(52-58-82)76-35-20-13-21-36-76)106-73-85(117-102-65-55-80(111(7,8)9)69-96(102)97-70-81(112(10,11)12)56-66-103(97)117)74-107-108(106)113(98)99-62-60-93(119(89-44-28-17-29-45-89,90-46-30-18-31-47-90)91-48-32-19-33-49-91)75-105(99)116(107)83-37-34-50-92(71-83)118(86-38-22-14-23-39-86,87-40-24-15-25-41-87)88-42-26-16-27-43-88/h13-75H,1-12H3
• InChIKey: WPUNVZUEVHQONP-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1568.04
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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 168783397) is [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1N3c1cccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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 WPUNVZUEVHQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H99BN4Si2/c1-109(2,3)78-53-63-100-94(67-78)95-68-79(110(4,5)6)54-64-101(95)115(100)84-59-61-98-104(72-84)114(82-57-51-77(52-58-82)76-35-20-13-21-36-76)106-73-85(117-102-65-55-80(111(7,8)9)69-96(102)97-70-81(112(10,11)12)56-66-103(97)117)74-107-108(106)113(98)99-62-60-93(119(89-44-28-17-29-45-89,90-46-30-18-31-47-90)91-48-32-19-33-49-91)75-105(99)116(107)83-37-34-50-92(71-83)118(86-38-22-14-23-39-86,87-40-24-15-25-41-87)88-42-26-16-27-43-88/h13-75H,1-12H3.

What are the key properties of [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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 1568.04 g/mol, XLogP of 21.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(4-phenylphenyl)-5-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 168783397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).