2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium

C34H37N4O+ — CID 176787709

IUPAC2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
SMILESCc1ccc2c(oc3c(-c4cc(C(C)(C)C)nc(C(C)(C)C)n4)cccc32)c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C34H37N4O/c1-20-17-18-22-21-13-12-14-23(24-19-27(33(2,3)4)36-32(35-24)34(5,6)7)29(21)39-30(22)28(20)31-37(8)25-15-10-11-16-26(25)38(31)9/h10-19H,1-9H3/q+1
InChIKeyVFLWHMUTDFWPRD-UHFFFAOYSA-N
MW517.70 g/mol
LogP7.93
Rot. Bonds2

About 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium

2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium (PubChem CID 176787709) has the molecular formula C34H37N4O+ and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
PubChem CID176787709
Molecular FormulaC34H37N4O+
Molecular Weight517.70 g/mol
Exact Mass517.30
IUPAC Name2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
SMILESCc1ccc2c(oc3c(-c4cc(C(C)(C)C)nc(C(C)(C)C)n4)cccc32)c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C34H37N4O/c1-20-17-18-22-21-13-12-14-23(24-19-27(33(2,3)4)36-32(35-24)34(5,6)7)29(21)39-30(22)28(20)31-37(8)25-15-10-11-16-26(25)38(31)9/h10-19H,1-9H3/q+1
InChIKeyVFLWHMUTDFWPRD-UHFFFAOYSA-N
XLogP7.93
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium with MolForge

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Related Compounds

2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787558
2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787901
3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline
CID 176787855
2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787829
6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
CID 176787538
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150
2-[1-tert-butyl-7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 171407220
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159001297
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium (CID 176787709) is 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium is Cc1ccc2c(oc3c(-c4cc(C(C)(C)C)nc(C(C)(C)C)n4)cccc32)c1-c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
The InChIKey is VFLWHMUTDFWPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N4O/c1-20-17-18-22-21-13-12-14-23(24-19-27(33(2,3)4)36-32(35-24)34(5,6)7)29(21)39-30(22)28(20)31-37(8)25-15-10-11-16-26(25)38(31)9/h10-19H,1-9H3/q+1.
What are the key properties of 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?
2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium has a molecular weight of 517.70 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 176787709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).