tricyclohexyl(2-cyclopentylethynyl)boranuide

C25H42B- — CID 135048863

IUPACtricyclohexyl(2-cyclopentylethynyl)boranuide
SMILESC(#C[B-](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C1CCCC1
InChIInChI=1S/C25H42B/c1-4-14-23(15-5-1)26(24-16-6-2-7-17-24,25-18-8-3-9-19-25)21-20-22-12-10-11-13-22/h22-25H,1-19H2/q-1
InChIKeyBXQNLTYGPXOXRY-UHFFFAOYSA-N
MW353.42 g/mol
LogP8.17
Rot. Bonds3

About tricyclohexyl(2-cyclopentylethynyl)boranuide

tricyclohexyl(2-cyclopentylethynyl)boranuide (PubChem CID 135048863) has the molecular formula C25H42B- and a molecular weight of 353.42 g/mol. Its IUPAC name is tricyclohexyl(2-cyclopentylethynyl)boranuide.

Molecular Properties

Compound Nametricyclohexyl(2-cyclopentylethynyl)boranuide
PubChem CID135048863
Molecular FormulaC25H42B-
Molecular Weight353.42 g/mol
Exact Mass353.34
IUPAC Nametricyclohexyl(2-cyclopentylethynyl)boranuide
SMILESC(#C[B-](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C1CCCC1
InChIInChI=1S/C25H42B/c1-4-14-23(15-5-1)26(24-16-6-2-7-17-24,25-18-8-3-9-19-25)21-20-22-12-10-11-13-22/h22-25H,1-19H2/q-1
InChIKeyBXQNLTYGPXOXRY-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

prop-1-ynylcyclododecane
CID 141054951
lithium 2-cyclohexylethynolate
CID 23667969
but-3-en-1-ynylcyclohexane
CID 10931474
prop-1-ynylcyclopentane
CID 20764675
3,3,3-trifluoroprop-1-ynylcyclohexane
CID 91536674
1-(2-cyclohexylethynyl)-4-(2-fluorocyclohexyl)cyclohexane
CID 142188178
cyclooctanecarbonitrile
CID 13075060
cyclohexylmethylidyneborane
CID 159011895
4-cyclohexylbut-3-ynal
CID 22058805
cyclooctanecarbonitrile;methane
CID 173081929
cyclohexanecarbonitrile;hydrochloride
CID 141135021
4-prop-1-ynylcyclododecan-1-ol
CID 141054947

Frequently Asked Questions

What is the IUPAC name of tricyclohexyl(2-cyclopentylethynyl)boranuide?
The IUPAC name of tricyclohexyl(2-cyclopentylethynyl)boranuide (CID 135048863) is tricyclohexyl(2-cyclopentylethynyl)boranuide.
What is the SMILES notation for tricyclohexyl(2-cyclopentylethynyl)boranuide?
The canonical SMILES for tricyclohexyl(2-cyclopentylethynyl)boranuide is C(#C[B-](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C1CCCC1.
What is the InChIKey of tricyclohexyl(2-cyclopentylethynyl)boranuide?
The InChIKey is BXQNLTYGPXOXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42B/c1-4-14-23(15-5-1)26(24-16-6-2-7-17-24,25-18-8-3-9-19-25)21-20-22-12-10-11-13-22/h22-25H,1-19H2/q-1.
What are the key properties of tricyclohexyl(2-cyclopentylethynyl)boranuide?
tricyclohexyl(2-cyclopentylethynyl)boranuide has a molecular weight of 353.42 g/mol, XLogP of 8.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexyl(2-cyclopentylethynyl)boranuide is sourced from PubChem (CID 135048863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).