(2-butylphenyl)-diphenylborane;tetraethylphosphanium

C30H43BP+ — CID 160903362

IUPAC(2-butylphenyl)-diphenylborane;tetraethylphosphanium
SMILESCCCCc1ccccc1B(c1ccccc1)c1ccccc1.CC[P+](CC)(CC)CC
InChIInChI=1S/C22H23B.C8H20P/c1-2-3-12-19-13-10-11-18-22(19)23(20-14-6-4-7-15-20)21-16-8-5-9-17-21;1-5-9(6-2,7-3)8-4/h4-11,13-18H,2-3,12H2,1H3;5-8H2,1-4H3/q;+1
InChIKeySPUNFHGPGUGFSQ-UHFFFAOYSA-N
MW445.46 g/mol
LogP6.63
Rot. Bonds10

About (2-butylphenyl)-diphenylborane;tetraethylphosphanium

(2-butylphenyl)-diphenylborane;tetraethylphosphanium (PubChem CID 160903362) has the molecular formula C30H43BP+ and a molecular weight of 445.46 g/mol. Its IUPAC name is (2-butylphenyl)-diphenylborane;tetraethylphosphanium.

Molecular Properties

Compound Name(2-butylphenyl)-diphenylborane;tetraethylphosphanium
PubChem CID160903362
Molecular FormulaC30H43BP+
Molecular Weight445.46 g/mol
Exact Mass445.32
IUPAC Name(2-butylphenyl)-diphenylborane;tetraethylphosphanium
SMILESCCCCc1ccccc1B(c1ccccc1)c1ccccc1.CC[P+](CC)(CC)CC
InChIInChI=1S/C22H23B.C8H20P/c1-2-3-12-19-13-10-11-18-22(19)23(20-14-6-4-7-15-20)21-16-8-5-9-17-21;1-5-9(6-2,7-3)8-4/h4-11,13-18H,2-3,12H2,1H3;5-8H2,1-4H3/q;+1
InChIKeySPUNFHGPGUGFSQ-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl)-diphenylborane
CID 141154731
dibutyl-(2-butylphenyl)borane
CID 66617339
CID 159940559
CID 159940559
2-butylbenzenethiol;trihydrofluoride
CID 173024842
1-butylnaphthalene;ethane
CID 142087052
1,3-dibutyl-2-phenylbenzene
CID 15421912
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
azane;2-butylbenzoic acid
CID 174819524
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl)-diphenylborane;tetraethylphosphanium?
The IUPAC name of (2-butylphenyl)-diphenylborane;tetraethylphosphanium (CID 160903362) is (2-butylphenyl)-diphenylborane;tetraethylphosphanium.
What is the SMILES notation for (2-butylphenyl)-diphenylborane;tetraethylphosphanium?
The canonical SMILES for (2-butylphenyl)-diphenylborane;tetraethylphosphanium is CCCCc1ccccc1B(c1ccccc1)c1ccccc1.CC[P+](CC)(CC)CC.
What is the InChIKey of (2-butylphenyl)-diphenylborane;tetraethylphosphanium?
The InChIKey is SPUNFHGPGUGFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23B.C8H20P/c1-2-3-12-19-13-10-11-18-22(19)23(20-14-6-4-7-15-20)21-16-8-5-9-17-21;1-5-9(6-2,7-3)8-4/h4-11,13-18H,2-3,12H2,1H3;5-8H2,1-4H3/q;+1.
What are the key properties of (2-butylphenyl)-diphenylborane;tetraethylphosphanium?
(2-butylphenyl)-diphenylborane;tetraethylphosphanium has a molecular weight of 445.46 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl)-diphenylborane;tetraethylphosphanium is sourced from PubChem (CID 160903362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).