2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole

C21H22BrN2+ — CID 123244310

IUPAC2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole
SMILESCC(C)C1=[C+]C=CC(C(C)C)=C1n1ccnc1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrN2/c1-14(2)18-9-6-10-19(15(3)4)20(18)24-12-11-23-21(24)16-7-5-8-17(22)13-16/h5-9,11-15H,1-4H3/q+1
InChIKeyLAHNVRQUYOEDAD-UHFFFAOYSA-N
MW382.33 g/mol
LogP6.14
Rot. Bonds4

About 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole

2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole (PubChem CID 123244310) has the molecular formula C21H22BrN2+ and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole
PubChem CID123244310
Molecular FormulaC21H22BrN2+
Molecular Weight382.33 g/mol
Exact Mass381.10
IUPAC Name2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole
SMILESCC(C)C1=[C+]C=CC(C(C)C)=C1n1ccnc1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrN2/c1-14(2)18-9-6-10-19(15(3)4)20(18)24-12-11-23-21(24)16-7-5-8-17(22)13-16/h5-9,11-15H,1-4H3/q+1
InChIKeyLAHNVRQUYOEDAD-UHFFFAOYSA-N
XLogP6.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole?
The IUPAC name of 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole (CID 123244310) is 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole.
What is the SMILES notation for 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole?
The canonical SMILES for 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole is CC(C)C1=[C+]C=CC(C(C)C)=C1n1ccnc1-c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole?
The InChIKey is LAHNVRQUYOEDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN2/c1-14(2)18-9-6-10-19(15(3)4)20(18)24-12-11-23-21(24)16-7-5-8-17(22)13-16/h5-9,11-15H,1-4H3/q+1.
What are the key properties of 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole?
2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole has a molecular weight of 382.33 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[2,6-di(propan-2-yl)cyclohexa-1,3,5-trien-1-yl]imidazole is sourced from PubChem (CID 123244310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).