2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane

C37H45IN4 — CID 159522352

IUPAC2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane
SMILESC.CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1.CI.Cn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C18H20N2.C17H18N2.CH3I.CH4/c1-18(2,3)14-11-9-13(10-12-14)17-19-15-7-5-6-8-16(15)20(17)4;1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;1-2;/h5-12H,1-4H3;4-11H,1-3H3,(H,18,19);1H3;1H4
InChIKeyMBYQPIOCYGVBTJ-UHFFFAOYSA-N
MW672.70 g/mol
LogP10.75
Rot. Bonds2

About 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane

2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane (PubChem CID 159522352) has the molecular formula C37H45IN4 and a molecular weight of 672.70 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane
PubChem CID159522352
Molecular FormulaC37H45IN4
Molecular Weight672.70 g/mol
Exact Mass672.27
IUPAC Name2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane
SMILESC.CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1.CI.Cn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C18H20N2.C17H18N2.CH3I.CH4/c1-18(2,3)14-11-9-13(10-12-14)17-19-15-7-5-6-8-16(15)20(17)4;1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;1-2;/h5-12H,1-4H3;4-11H,1-3H3,(H,18,19);1H3;1H4
InChIKeyMBYQPIOCYGVBTJ-UHFFFAOYSA-N
XLogP10.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.70
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane?
The IUPAC name of 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane (CID 159522352) is 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane?
The canonical SMILES for 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane is C.CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1.CI.Cn1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane?
The InChIKey is MBYQPIOCYGVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.C17H18N2.CH3I.CH4/c1-18(2,3)14-11-9-13(10-12-14)17-19-15-7-5-6-8-16(15)20(17)4;1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;1-2;/h5-12H,1-4H3;4-11H,1-3H3,(H,18,19);1H3;1H4.
What are the key properties of 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane?
2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane has a molecular weight of 672.70 g/mol, XLogP of 10.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1H-benzimidazole;2-(4-tert-butylphenyl)-1-methylbenzimidazole;iodomethane;methane is sourced from PubChem (CID 159522352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).