1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane

C21H25Cl3InN2- — CID 5256746

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[In](Cl)Cl
InChIInChI=1S/C21H25N2.3ClH.In/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;;;/h7-13H,1-6H3;3*1H;/q-1;;;;+3/p-3
InChIKeyJPRCNULKPFRHNO-UHFFFAOYSA-K
MW526.62 g/mol
LogP7.14
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane (PubChem CID 5256746) has the molecular formula C21H25Cl3InN2- and a molecular weight of 526.62 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
PubChem CID5256746
Molecular FormulaC21H25Cl3InN2-
Molecular Weight526.62 g/mol
Exact Mass525.01
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[In](Cl)Cl
InChIInChI=1S/C21H25N2.3ClH.In/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;;;/h7-13H,1-6H3;3*1H;/q-1;;;;+3/p-3
InChIKeyJPRCNULKPFRHNO-UHFFFAOYSA-K
XLogP7.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.14
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

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;chloronickel
CID 138962644
bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(naphthalene-1,4-dione);bis(palladium)
CID 22836588
chlorocopper(1+);2-(2,4,6-trimethylphenyl)-3H-imidazo[1,5-a]pyridin-3-ide
CID 135084953
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;bis(ditert-butyl (E)-but-2-enedioate);nickel(3+)
CID 164886801
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-3-[3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]-2H-benzimidazol-2-ide;platinum(4+);cyanide
CID 164730504
tetrakis(benzylidene(dichloro)ruthenium);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide)
CID 165091824
bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
CID 160554229
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;dichloro-[(2-oxopyrrolidin-1-yl)methylidene]ruthenium;tricyclohexylphosphanium
CID 140713470
benzylidene(dichloro)ruthenium;bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide)
CID 153475090
1-(2,4,6-trimethylphenyl)-2,5-dihydropyrrole
CID 171371589
CID 139244845
CID 139244845
2,2-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazole
CID 134386547

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane (CID 5256746) is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[In](Cl)Cl.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane?
The InChIKey is JPRCNULKPFRHNO-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H25N2.3ClH.In/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;;;;/h7-13H,1-6H3;3*1H;/q-1;;;;+3/p-3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane?
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane has a molecular weight of 526.62 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloroindigane is sourced from PubChem (CID 5256746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).