[4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane

C82H77BO2Si — CID 169051673

About [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane

[4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane (PubChem CID 169051673) has the molecular formula C82H77BO2Si and a molecular weight of 1133.41 g/mol. Its IUPAC name is [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane
• PubChem CID: 169051673
• Molecular Formula: C82H77BO2Si
• Molecular Weight: 1133.41 g/mol
• Exact Mass: 1132.58
• IUPAC Name: [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)Oc2c(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4-c4ccccc4)c4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2O4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C82H77BO2Si/c1-79(2,3)60-45-58(46-61(51-60)80(4,5)6)56-39-43-72-74(49-56)84-77-70(55-37-41-67(42-38-55)86(64-29-19-14-20-30-64,65-31-21-15-22-32-65)66-33-23-16-24-34-66)53-71(69-36-26-25-35-68(69)54-27-17-13-18-28-54)78-76(77)83(72)73-44-40-57(50-75(73)85-78)59-47-62(81(7,8)9)52-63(48-59)82(10,11)12/h13-53H,1-12H3
• InChIKey: YXENITSFHUNQAH-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.41
LogP ≤ 5	17.32
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-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane (CID 169051673) is [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane is CC(C)(C)c1cc(-c2ccc3c(c2)Oc2c(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4-c4ccccc4)c4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2O4)cc(C(C)(C)C)c1.

What is the InChIKey of [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane?

The InChIKey is YXENITSFHUNQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H77BO2Si/c1-79(2,3)60-45-58(46-61(51-60)80(4,5)6)56-39-43-72-74(49-56)84-77-70(55-37-41-67(42-38-55)86(64-29-19-14-20-30-64,65-31-21-15-22-32-65)66-33-23-16-24-34-66)53-71(69-36-26-25-35-68(69)54-27-17-13-18-28-54)78-76(77)83(72)73-44-40-57(50-75(73)85-78)59-47-62(81(7,8)9)52-63(48-59)82(10,11)12/h13-53H,1-12H3.

What are the key properties of [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane?

[4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane has a molecular weight of 1133.41 g/mol, XLogP of 17.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,17-bis(3,5-ditert-butylphenyl)-12-(2-phenylphenyl)-8,14-dioxa-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-10-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 169051673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).