1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane

C30H45IN2 — CID 159145853

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.CCCI
InChIInChI=1S/C27H38N2.C3H7I/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4/h9-16,18-21H,17H2,1-8H3;2-3H2,1H3
InChIKeyXGUZWZLMHRQKJH-UHFFFAOYSA-N
MW560.61 g/mol
LogP9.77
Rot. Bonds7

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane (PubChem CID 159145853) has the molecular formula C30H45IN2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
PubChem CID159145853
Molecular FormulaC30H45IN2
Molecular Weight560.61 g/mol
Exact Mass560.26
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.CCCI
InChIInChI=1S/C27H38N2.C3H7I/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4/h9-16,18-21H,17H2,1-8H3;2-3H2,1H3
InChIKeyXGUZWZLMHRQKJH-UHFFFAOYSA-N
XLogP9.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-ethylimidazolidine
CID 129027447
4-[1-[2-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-yl]-3-propan-2-ylphenyl]ethyl]-1,3-di(propan-2-yl)-2H-imidazole
CID 71072176
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-propoxyimidazolidine
CID 67326612
2-(2-iodoethyl)-1,3-di(propan-2-yl)benzene
CID 155328338
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 71469337
1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
CID 25195332
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride
CID 170437977
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;1,3-bis(2,4,6-trimethylphenyl)imidazolidine;1,3-ditert-butyl-2H-imidazole;1,3-ditert-butylimidazolidine;4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;dichloro(propyl)-λ3-iodane;2-iodo-2-methylpropane;1-iodopropane;2-iodo-1,3,5-trimethylbenzene;methane
CID 160730745
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane (CID 159145853) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.CCCI.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane?
The InChIKey is XGUZWZLMHRQKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2.C3H7I/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-3-4/h9-16,18-21H,17H2,1-8H3;2-3H2,1H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane has a molecular weight of 560.61 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane is sourced from PubChem (CID 159145853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).