1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane

C45H83BS2Si8 — CID 102147546

IUPAC1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane
SMILESCc1cc(C)c([Si](B2Sc3ccccc3S2)(c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c(C)c1
InChIInChI=1S/C45H83BS2Si8/c1-33-29-34(2)41(35(3)30-33)56(55(22,23)24,46-47-39-27-25-26-28-40(39)48-46)42-37(44(51(10,11)12)52(13,14)15)31-36(43(49(4,5)6)50(7,8)9)32-38(42)45(53(16,17)18)54(19,20)21/h25-32,43-45H,1-24H3
InChIKeySDQWJWMBDMBZTD-UHFFFAOYSA-N
MW923.79 g/mol
LogP14.57
Rot. Bonds13

About 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane

1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane (PubChem CID 102147546) has the molecular formula C45H83BS2Si8 and a molecular weight of 923.79 g/mol. Its IUPAC name is 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane.

Molecular Properties

Compound Name1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane
PubChem CID102147546
Molecular FormulaC45H83BS2Si8
Molecular Weight923.79 g/mol
Exact Mass922.42
IUPAC Name1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane
SMILESCc1cc(C)c([Si](B2Sc3ccccc3S2)(c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c(C)c1
InChIInChI=1S/C45H83BS2Si8/c1-33-29-34(2)41(35(3)30-33)56(55(22,23)24,46-47-39-27-25-26-28-40(39)48-46)42-37(44(51(10,11)12)52(13,14)15)31-36(43(49(4,5)6)50(7,8)9)32-38(42)45(53(16,17)18)54(19,20)21/h25-32,43-45H,1-24H3
InChIKeySDQWJWMBDMBZTD-UHFFFAOYSA-N
XLogP14.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.79
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane?
The IUPAC name of 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane (CID 102147546) is 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane.
What is the SMILES notation for 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane?
The canonical SMILES for 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane is Cc1cc(C)c([Si](B2Sc3ccccc3S2)(c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c(C)c1.
What is the InChIKey of 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane?
The InChIKey is SDQWJWMBDMBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83BS2Si8/c1-33-29-34(2)41(35(3)30-33)56(55(22,23)24,46-47-39-27-25-26-28-40(39)48-46)42-37(44(51(10,11)12)52(13,14)15)31-36(43(49(4,5)6)50(7,8)9)32-38(42)45(53(16,17)18)54(19,20)21/h25-32,43-45H,1-24H3.
What are the key properties of 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane?
1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane has a molecular weight of 923.79 g/mol, XLogP of 14.57, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-benzodithiaborol-2-yl-(2,4,6-trimethylphenyl)-trimethylsilyl-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]silane is sourced from PubChem (CID 102147546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).