[2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane

About [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane

[2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane (PubChem CID 170546450) has the molecular formula C68H59BO2Si2 and a molecular weight of 975.20 g/mol. Its IUPAC name is [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane.

Molecular Properties

Compound Name	[2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane
PubChem CID	170546450
Molecular Formula	C68H59BO2Si2
Molecular Weight	975.20 g/mol
Exact Mass	974.41
IUPAC Name	[2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane
SMILES	CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4c([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc(c31)O2
InChI	InChI=1S/C68H59BO2Si2/c1-67(2,3)49-40-42-59-57(46-49)69-58-47-50(68(4,5)6)41-43-60(58)71-62-45-48(44-61(70-59)66(62)69)65-63(72(51-26-13-7-14-27-51,52-28-15-8-16-29-52)53-30-17-9-18-31-53)38-25-39-64(65)73(54-32-19-10-20-33-54,55-34-21-11-22-35-55)56-36-23-12-24-37-56/h7-47H,1-6H3
InChIKey	IBLRVJFXINYLAA-UHFFFAOYSA-N
XLogP	9.43
TPSA	18.46 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	9
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.20
LogP ≤ 5	9.43
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane?

The IUPAC name of [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane (CID 170546450) is [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane.

What is the SMILES notation for [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane?

The canonical SMILES for [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3Oc3cc(-c4c([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc(c31)O2.

What is the InChIKey of [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane?

The InChIKey is IBLRVJFXINYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H59BO2Si2/c1-67(2,3)49-40-42-59-57(46-49)69-58-47-50(68(4,5)6)41-43-60(58)71-62-45-48(44-61(70-59)66(62)69)65-63(72(51-26-13-7-14-27-51,52-28-15-8-16-29-52)53-30-17-9-18-31-53)38-25-39-64(65)73(54-32-19-10-20-33-54,55-34-21-11-22-35-55)56-36-23-12-24-37-56/h7-47H,1-6H3.

What are the key properties of [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane?

[2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane has a molecular weight of 975.20 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4,18-ditert-butyl-8,14-dioxa-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)-3-triphenylsilylphenyl]-triphenylsilane is sourced from PubChem (CID 170546450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).