[3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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

C75H72BNO2Si — CID 169051714

About [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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

[3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 169051714) has the molecular formula C75H72BNO2Si and a molecular weight of 1058.30 g/mol. Its IUPAC name is [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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: [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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: 169051714
• Molecular Formula: C75H72BNO2Si
• Molecular Weight: 1058.30 g/mol
• Exact Mass: 1057.54
• IUPAC Name: [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(-c4ccccn4)c4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2O4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C75H72BNO2Si/c1-72(2,3)54-39-52(40-55(46-54)73(4,5)6)49-34-36-64-67(44-49)78-70-62(51-25-24-32-61(43-51)80(58-26-16-13-17-27-58,59-28-18-14-19-29-59)60-30-20-15-21-31-60)48-63(66-33-22-23-38-77-66)71-69(70)76(64)65-37-35-50(45-68(65)79-71)53-41-56(74(7,8)9)47-57(42-53)75(10,11)12/h13-48H,1-12H3
• InChIKey: GCYJZDCXIMTRHM-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.30
LogP ≤ 5	15.04
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-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 169051714) is [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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(-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc(-c4ccccn4)c4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2O4)cc(C(C)(C)C)c1.

What is the InChIKey of [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 GCYJZDCXIMTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H72BNO2Si/c1-72(2,3)54-39-52(40-55(46-54)73(4,5)6)49-34-36-64-67(44-49)78-70-62(51-25-24-32-61(43-51)80(58-26-16-13-17-27-58,59-28-18-14-19-29-59)60-30-20-15-21-31-60)48-63(66-33-22-23-38-77-66)71-69(70)76(64)65-37-35-50(45-68(65)79-71)53-41-56(74(7,8)9)47-57(42-53)75(10,11)12/h13-48H,1-12H3.

What are the key properties of [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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?

[3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 1058.30 g/mol, XLogP of 15.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5,17-bis(3,5-ditert-butylphenyl)-12-pyridin-2-yl-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 169051714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).