3-cyclohexylprop-1-ynyl(triphenyl)boranuide

C27H28B- — CID 171989828

IUPAC3-cyclohexylprop-1-ynyl(triphenyl)boranuide
SMILESC(#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1)CC1CCCCC1
InChIInChI=1S/C27H28B/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27/h2-4,7-12,17-22,24H,1,5-6,14-16H2/q-1
InChIKeyLZWMZRQWNJVSGL-UHFFFAOYSA-N
MW363.33 g/mol
LogP4.67
Rot. Bonds4

About 3-cyclohexylprop-1-ynyl(triphenyl)boranuide

3-cyclohexylprop-1-ynyl(triphenyl)boranuide (PubChem CID 171989828) has the molecular formula C27H28B- and a molecular weight of 363.33 g/mol. Its IUPAC name is 3-cyclohexylprop-1-ynyl(triphenyl)boranuide.

Molecular Properties

Compound Name3-cyclohexylprop-1-ynyl(triphenyl)boranuide
PubChem CID171989828
Molecular FormulaC27H28B-
Molecular Weight363.33 g/mol
Exact Mass363.23
IUPAC Name3-cyclohexylprop-1-ynyl(triphenyl)boranuide
SMILESC(#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1)CC1CCCCC1
InChIInChI=1S/C27H28B/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27/h2-4,7-12,17-22,24H,1,5-6,14-16H2/q-1
InChIKeyLZWMZRQWNJVSGL-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylprop-1-ynyl(triphenyl)boranuide?
The IUPAC name of 3-cyclohexylprop-1-ynyl(triphenyl)boranuide (CID 171989828) is 3-cyclohexylprop-1-ynyl(triphenyl)boranuide.
What is the SMILES notation for 3-cyclohexylprop-1-ynyl(triphenyl)boranuide?
The canonical SMILES for 3-cyclohexylprop-1-ynyl(triphenyl)boranuide is C(#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1)CC1CCCCC1.
What is the InChIKey of 3-cyclohexylprop-1-ynyl(triphenyl)boranuide?
The InChIKey is LZWMZRQWNJVSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28B/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27/h2-4,7-12,17-22,24H,1,5-6,14-16H2/q-1.
What are the key properties of 3-cyclohexylprop-1-ynyl(triphenyl)boranuide?
3-cyclohexylprop-1-ynyl(triphenyl)boranuide has a molecular weight of 363.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylprop-1-ynyl(triphenyl)boranuide is sourced from PubChem (CID 171989828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).