6-phenyl-2-prop-1-ynyl-1H-benzimidazole

C16H12N2 — CID 59007816

IUPAC6-phenyl-2-prop-1-ynyl-1H-benzimidazole
SMILESCC#Cc1nc2ccc(-c3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12N2/c1-2-6-16-17-14-10-9-13(11-15(14)18-16)12-7-4-3-5-8-12/h3-5,7-11H,1H3,(H,17,18)
InChIKeyBHHMMILSOCJJIO-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.60
Rot. Bonds1

About 6-phenyl-2-prop-1-ynyl-1H-benzimidazole

6-phenyl-2-prop-1-ynyl-1H-benzimidazole (PubChem CID 59007816) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 6-phenyl-2-prop-1-ynyl-1H-benzimidazole.

Molecular Properties

Compound Name6-phenyl-2-prop-1-ynyl-1H-benzimidazole
PubChem CID59007816
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name6-phenyl-2-prop-1-ynyl-1H-benzimidazole
SMILESCC#Cc1nc2ccc(-c3ccccc3)cc2[nH]1
InChIInChI=1S/C16H12N2/c1-2-6-16-17-14-10-9-13(11-15(14)18-16)12-7-4-3-5-8-12/h3-5,7-11H,1H3,(H,17,18)
InChIKeyBHHMMILSOCJJIO-UHFFFAOYSA-N
XLogP3.60
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-prop-1-ynyl-1H-benzimidazole?
The IUPAC name of 6-phenyl-2-prop-1-ynyl-1H-benzimidazole (CID 59007816) is 6-phenyl-2-prop-1-ynyl-1H-benzimidazole.
What is the SMILES notation for 6-phenyl-2-prop-1-ynyl-1H-benzimidazole?
The canonical SMILES for 6-phenyl-2-prop-1-ynyl-1H-benzimidazole is CC#Cc1nc2ccc(-c3ccccc3)cc2[nH]1.
What is the InChIKey of 6-phenyl-2-prop-1-ynyl-1H-benzimidazole?
The InChIKey is BHHMMILSOCJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c1-2-6-16-17-14-10-9-13(11-15(14)18-16)12-7-4-3-5-8-12/h3-5,7-11H,1H3,(H,17,18).
What are the key properties of 6-phenyl-2-prop-1-ynyl-1H-benzimidazole?
6-phenyl-2-prop-1-ynyl-1H-benzimidazole has a molecular weight of 232.29 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-prop-1-ynyl-1H-benzimidazole is sourced from PubChem (CID 59007816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).