[4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane

About [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane

[4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane (PubChem CID 177109665) has the molecular formula C110H85BN4Si and a molecular weight of 1501.82 g/mol. Its IUPAC name is [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane.

Molecular Properties

Compound Name	[4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane
PubChem CID	177109665
Molecular Formula	C110H85BN4Si
Molecular Weight	1501.82 g/mol
Exact Mass	1500.66
IUPAC Name	[4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane
SMILES	CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc2c43)c(-c2ccccc2)c1
InChI	InChI=1S/C110H85BN4Si/c1-109(2,3)80-68-92(75-36-14-7-15-37-75)107(93(69-80)76-38-16-8-17-39-76)114-102-72-82(112-98-54-32-28-50-88(98)89-51-29-33-55-99(89)112)60-64-96(102)111-97-65-61-83(113-100-56-34-30-52-90(100)91-53-31-35-57-101(91)113)73-103(97)115(108-94(77-40-18-9-19-41-77)70-81(110(4,5)6)71-95(108)78-42-20-10-21-43-78)105-67-79(66-104(114)106(105)111)74-58-62-87(63-59-74)116(84-44-22-11-23-45-84,85-46-24-12-25-47-85)86-48-26-13-27-49-86/h7-73H,1-6H3
InChIKey	OSAFKPLKOYEIDI-UHFFFAOYSA-N
XLogP	24.27
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.82
LogP ≤ 5	24.27
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane (CID 177109665) is [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane?

The InChIKey is OSAFKPLKOYEIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H85BN4Si/c1-109(2,3)80-68-92(75-36-14-7-15-37-75)107(93(69-80)76-38-16-8-17-39-76)114-102-72-82(112-98-54-32-28-50-88(98)89-51-29-33-55-99(89)112)60-64-96(102)111-97-65-61-83(113-100-56-34-30-52-90(100)91-53-31-35-57-101(91)113)73-103(97)115(108-94(77-40-18-9-19-41-77)70-81(110(4,5)6)71-95(108)78-42-20-10-21-43-78)105-67-79(66-104(114)106(105)111)74-58-62-87(63-59-74)116(84-44-22-11-23-45-84,85-46-24-12-25-47-85)86-48-26-13-27-49-86/h7-73H,1-6H3.

What are the key properties of [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane?

[4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane has a molecular weight of 1501.82 g/mol, XLogP of 24.27, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-di(carbazol-9-yl)-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-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177109665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).