(2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane

C24H38BClSi — CID 102279337

IUPAC(2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane
SMILESCCCCC1=C(CC)C(B(CC)CC)=C(CCCC)[Si]1(Cl)c1ccccc1
InChIInChI=1S/C24H38BClSi/c1-6-11-18-22-21(8-3)24(25(9-4)10-5)23(19-12-7-2)27(22,26)20-16-14-13-15-17-20/h13-17H,6-12,18-19H2,1-5H3
InChIKeyTXXOGSUNOGJUBX-UHFFFAOYSA-N
MW400.92 g/mol
LogP7.63
Rot. Bonds11

About (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane

(2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane (PubChem CID 102279337) has the molecular formula C24H38BClSi and a molecular weight of 400.92 g/mol. Its IUPAC name is (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane.

Molecular Properties

Compound Name(2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane
PubChem CID102279337
Molecular FormulaC24H38BClSi
Molecular Weight400.92 g/mol
Exact Mass400.25
IUPAC Name(2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane
SMILESCCCCC1=C(CC)C(B(CC)CC)=C(CCCC)[Si]1(Cl)c1ccccc1
InChIInChI=1S/C24H38BClSi/c1-6-11-18-22-21(8-3)24(25(9-4)10-5)23(19-12-7-2)27(22,26)20-16-14-13-15-17-20/h13-17H,6-12,18-19H2,1-5H3
InChIKeyTXXOGSUNOGJUBX-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.92
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dibutyl-1-ethenyl-4-ethyl-1-phenylsilol-3-yl)-diethylborane
CID 102297926
(1S)-5-butyl-1-chloro-1-phenyl-2,3-dihydrosilole
CID 102283936
[1,1-bis(ethenyl)-4-ethyl-2,5-diphenylsilol-3-yl]-diethylborane
CID 102297931
1-butyl-3-(1-phenylethyl)benzene
CID 141315490
butylbenzene;propylbenzene
CID 142022125
[chloro(pentoxy)methyl]benzene
CID 141305175
CID 159940559
CID 159940559
methoxymethane;naphthalene;pentane
CID 91431163
butylbenzene;hydroxylamine
CID 175142403
2-butyltetracene
CID 177478805
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
2-butylpentacene
CID 172754039

Frequently Asked Questions

What is the IUPAC name of (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane?
The IUPAC name of (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane (CID 102279337) is (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane.
What is the SMILES notation for (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane?
The canonical SMILES for (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane is CCCCC1=C(CC)C(B(CC)CC)=C(CCCC)[Si]1(Cl)c1ccccc1.
What is the InChIKey of (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane?
The InChIKey is TXXOGSUNOGJUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BClSi/c1-6-11-18-22-21(8-3)24(25(9-4)10-5)23(19-12-7-2)27(22,26)20-16-14-13-15-17-20/h13-17H,6-12,18-19H2,1-5H3.
What are the key properties of (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane?
(2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane has a molecular weight of 400.92 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibutyl-1-chloro-4-ethyl-1-phenylsilol-3-yl)-diethylborane is sourced from PubChem (CID 102279337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).