[4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane

C90H78BClN2Si — CID 177089535

About [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane

[4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane (PubChem CID 177089535) has the molecular formula C90H78BClN2Si and a molecular weight of 1261.98 g/mol. Its IUPAC name is [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane
• PubChem CID: 177089535
• Molecular Formula: C90H78BClN2Si
• Molecular Weight: 1261.98 g/mol
• Exact Mass: 1260.57
• IUPAC Name: [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(Cl)ccc3B3c4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C90H78BClN2Si/c1-88(2,3)67-54-75(62-31-17-10-18-32-62)86(76(55-67)63-33-19-11-20-34-63)93-81-53-66(61-45-49-74(50-46-61)95(71-39-25-14-26-40-71,72-41-27-15-28-42-72)73-43-29-16-30-44-73)47-51-79(81)91-80-52-48-70(92)60-82(80)94(84-59-69(90(7,8)9)58-83(93)85(84)91)87-77(64-35-21-12-22-36-64)56-68(89(4,5)6)57-78(87)65-37-23-13-24-38-65/h10-60H,1-9H3
• InChIKey: VQDLTYUJJCZYBU-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.98
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane (CID 177089535) is [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(Cl)ccc3B3c4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane?

The InChIKey is VQDLTYUJJCZYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H78BClN2Si/c1-88(2,3)67-54-75(62-31-17-10-18-32-62)86(76(55-67)63-33-19-11-20-34-63)93-81-53-66(61-45-49-74(50-46-61)95(71-39-25-14-26-40-71,72-41-27-15-28-42-72)73-43-29-16-30-44-73)47-51-79(81)91-80-52-48-70(92)60-82(80)94(84-59-69(90(7,8)9)58-83(93)85(84)91)87-77(64-35-21-12-22-36-64)56-68(89(4,5)6)57-78(87)65-37-23-13-24-38-65/h10-60H,1-9H3.

What are the key properties of [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane?

[4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane has a molecular weight of 1261.98 g/mol, XLogP of 20.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-chloro-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177089535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).