1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole

C25H28N2 — CID 53243055

IUPAC1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole
SMILESCCCCCCCC/C(=C/C#Cc1ccccc1)n1cnc2ccccc21
InChIInChI=1S/C25H28N2/c1-2-3-4-5-6-10-17-23(18-13-16-22-14-8-7-9-15-22)27-21-26-24-19-11-12-20-25(24)27/h7-9,11-12,14-15,18-21H,2-6,10,17H2,1H3/b23-18-
InChIKeyBZCFOUKJCVPOBJ-NKFKGCMQSA-N
MW356.51 g/mol
LogP6.68
Rot. Bonds8

About 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole

1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole (PubChem CID 53243055) has the molecular formula C25H28N2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole
PubChem CID53243055
Molecular FormulaC25H28N2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC Name1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole
SMILESCCCCCCCC/C(=C/C#Cc1ccccc1)n1cnc2ccccc21
InChIInChI=1S/C25H28N2/c1-2-3-4-5-6-10-17-23(18-13-16-22-14-8-7-9-15-22)27-21-26-24-19-11-12-20-25(24)27/h7-9,11-12,14-15,18-21H,2-6,10,17H2,1H3/b23-18-
InChIKeyBZCFOUKJCVPOBJ-NKFKGCMQSA-N
XLogP6.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole?
The IUPAC name of 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole (CID 53243055) is 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole.
What is the SMILES notation for 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole?
The canonical SMILES for 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole is CCCCCCCC/C(=C/C#Cc1ccccc1)n1cnc2ccccc21.
What is the InChIKey of 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole?
The InChIKey is BZCFOUKJCVPOBJ-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H28N2/c1-2-3-4-5-6-10-17-23(18-13-16-22-14-8-7-9-15-22)27-21-26-24-19-11-12-20-25(24)27/h7-9,11-12,14-15,18-21H,2-6,10,17H2,1H3/b23-18-.
What are the key properties of 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole?
1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole has a molecular weight of 356.51 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-phenyldodec-3-en-1-yn-4-yl]benzimidazole is sourced from PubChem (CID 53243055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).