[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane

C37H48BNSi — CID 140738929

IUPAC[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
SMILESCc1cc(C)c(B(c2cccc(-c3cc(C(C)C(C)C)c([Si](C)(C)C)cn3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C37H48BNSi/c1-23(2)30(9)33-21-34(39-22-35(33)40(10,11)12)31-14-13-15-32(20-31)38(36-26(5)16-24(3)17-27(36)6)37-28(7)18-25(4)19-29(37)8/h13-23,30H,1-12H3
InChIKeyITKODYCLJKVGNO-UHFFFAOYSA-N
MW545.70 g/mol
LogP7.42
Rot. Bonds7

About [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane

[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane (PubChem CID 140738929) has the molecular formula C37H48BNSi and a molecular weight of 545.70 g/mol. Its IUPAC name is [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane.

Molecular Properties

Compound Name[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
PubChem CID140738929
Molecular FormulaC37H48BNSi
Molecular Weight545.70 g/mol
Exact Mass545.36
IUPAC Name[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
SMILESCc1cc(C)c(B(c2cccc(-c3cc(C(C)C(C)C)c([Si](C)(C)C)cn3)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C37H48BNSi/c1-23(2)30(9)33-21-34(39-22-35(33)40(10,11)12)31-14-13-15-32(20-31)38(36-26(5)16-24(3)17-27(36)6)37-28(7)18-25(4)19-29(37)8/h13-23,30H,1-12H3
InChIKeyITKODYCLJKVGNO-UHFFFAOYSA-N
XLogP7.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane with MolForge

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Related Compounds

[6-(3-tert-butylphenyl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
CID 169038549
[6-(2,4-dimethylphenyl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
CID 169038830
4-[4-(3-methylbutan-2-yl)-5-trimethylsilyl-2-pyridinyl]benzonitrile
CID 169039431
trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 140720447
[4-(2-deuteriopropan-2-yl)-6-(3-phenylphenyl)-3-pyridinyl]-trimethylsilane
CID 156658003
[4-(3,3-dimethylbutan-2-yl)-6-(4-methylphenyl)-3-pyridinyl]-trimethylsilane
CID 140739141
[4-(2-deuteriopropan-2-yl)-6-(4-methyl-3-phenylphenyl)-3-pyridinyl]-trimethylsilane
CID 166578513
trimethyl-[6-phenyl-4-(1-phenylethyl)-3-pyridinyl]silane
CID 155612623
trimethyl-[4-methyl-6-(3-phenylphenyl)-3-pyridinyl]silane
CID 140710280
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712954
[3-(1-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
[4-(2-deuteriopropan-2-yl)-6-[4-(2-deuteriopropan-2-yl)-3-phenylphenyl]-3-pyridinyl]-trimethylsilane
CID 166574521

Frequently Asked Questions

What is the IUPAC name of [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane?
The IUPAC name of [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane (CID 140738929) is [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane.
What is the SMILES notation for [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane?
The canonical SMILES for [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane is Cc1cc(C)c(B(c2cccc(-c3cc(C(C)C(C)C)c([Si](C)(C)C)cn3)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane?
The InChIKey is ITKODYCLJKVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48BNSi/c1-23(2)30(9)33-21-34(39-22-35(33)40(10,11)12)31-14-13-15-32(20-31)38(36-26(5)16-24(3)17-27(36)6)37-28(7)18-25(4)19-29(37)8/h13-23,30H,1-12H3.
What are the key properties of [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane?
[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane has a molecular weight of 545.70 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane is sourced from PubChem (CID 140738929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).