2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole

C27H35Cl3N2 — CID 175762121

IUPAC2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1cccc(C(C)C)c1N1C=C(Cl)N(c2c(C(C)C)cccc2C(C)C)C1(Cl)Cl
InChIInChI=1S/C27H35Cl3N2/c1-16(2)20-11-9-12-21(17(3)4)25(20)31-15-24(28)32(27(31,29)30)26-22(18(5)6)13-10-14-23(26)19(7)8/h9-19H,1-8H3
InChIKeyGKNGILBQDSWQFS-UHFFFAOYSA-N
MW493.95 g/mol
LogP9.63
Rot. Bonds6

About 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole

2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 175762121) has the molecular formula C27H35Cl3N2 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole
PubChem CID175762121
Molecular FormulaC27H35Cl3N2
Molecular Weight493.95 g/mol
Exact Mass492.19
IUPAC Name2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1cccc(C(C)C)c1N1C=C(Cl)N(c2c(C(C)C)cccc2C(C)C)C1(Cl)Cl
InChIInChI=1S/C27H35Cl3N2/c1-16(2)20-11-9-12-21(17(3)4)25(20)31-15-24(28)32(27(31,29)30)26-22(18(5)6)13-10-14-23(26)19(7)8/h9-19H,1-8H3
InChIKeyGKNGILBQDSWQFS-UHFFFAOYSA-N
XLogP9.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 101370288
4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
CID 159633968
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
[1-[2,6-di(propan-2-yl)phenyl]-3,3,5,5-tetramethylpyrrolidin-2-ylidene]phosphanide
CID 139125846
1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium
CID 122202965
2-chloro-6-propan-2-ylaniline
CID 18981698
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
CID 136741886
CID 136741886
2-[2,6-di(propan-2-yl)phenyl]-3,3-dimethyl-2-azaspiro[4.5]decane-1-thione
CID 139160540
trichloro-[2,6-di(propan-2-yl)phenyl]germane
CID 15200932
3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine
CID 175955451

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole?
The IUPAC name of 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole (CID 175762121) is 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole.
What is the SMILES notation for 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole?
The canonical SMILES for 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole is CC(C)c1cccc(C(C)C)c1N1C=C(Cl)N(c2c(C(C)C)cccc2C(C)C)C1(Cl)Cl.
What is the InChIKey of 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole?
The InChIKey is GKNGILBQDSWQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl3N2/c1-16(2)20-11-9-12-21(17(3)4)25(20)31-15-24(28)32(27(31,29)30)26-22(18(5)6)13-10-14-23(26)19(7)8/h9-19H,1-8H3.
What are the key properties of 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole?
2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 493.95 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 175762121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).