2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane

C30H34ClN3 — CID 142889934

IUPAC2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane
SMILESCCC1=CCc2nc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)n(C)c2C=C1.CCCCCC
InChIInChI=1S/C24H20ClN3.C6H14/c1-3-17-4-13-22-23(14-5-17)28(2)24(27-22)15-12-21-11-8-19(16-26-21)18-6-9-20(25)10-7-18;1-3-5-6-4-2/h4-11,14,16H,3,13H2,1-2H3;3-6H2,1-2H3
InChIKeyTWJGGBJOXPJAPA-UHFFFAOYSA-N
MW472.08 g/mol
LogP8.03
Rot. Bonds5

About 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane

2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane (PubChem CID 142889934) has the molecular formula C30H34ClN3 and a molecular weight of 472.08 g/mol. Its IUPAC name is 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane.

Molecular Properties

Compound Name2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane
PubChem CID142889934
Molecular FormulaC30H34ClN3
Molecular Weight472.08 g/mol
Exact Mass471.24
IUPAC Name2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane
SMILESCCC1=CCc2nc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)n(C)c2C=C1.CCCCCC
InChIInChI=1S/C24H20ClN3.C6H14/c1-3-17-4-13-22-23(14-5-17)28(2)24(27-22)15-12-21-11-8-19(16-26-21)18-6-9-20(25)10-7-18;1-3-5-6-4-2/h4-11,14,16H,3,13H2,1-2H3;3-6H2,1-2H3
InChIKeyTWJGGBJOXPJAPA-UHFFFAOYSA-N
XLogP8.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.08
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane?
The IUPAC name of 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane (CID 142889934) is 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane.
What is the SMILES notation for 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane?
The canonical SMILES for 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane is CCC1=CCc2nc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)n(C)c2C=C1.CCCCCC.
What is the InChIKey of 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane?
The InChIKey is TWJGGBJOXPJAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3.C6H14/c1-3-17-4-13-22-23(14-5-17)28(2)24(27-22)15-12-21-11-8-19(16-26-21)18-6-9-20(25)10-7-18;1-3-5-6-4-2/h4-11,14,16H,3,13H2,1-2H3;3-6H2,1-2H3.
What are the key properties of 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane?
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane has a molecular weight of 472.08 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-6-ethyl-3-methyl-8H-cyclohepta[d]imidazole;hexane is sourced from PubChem (CID 142889934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).