1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium

C138H121N6+3 — CID 161414113

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(c1-c1n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1-c1n(-c3ccccc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C51H45N2.C45H41N2.C42H35N2/c1-32(2)44-30-36(35-18-8-7-9-19-35)31-45(33(3)4)50(44)53-47-27-17-16-26-46(47)52(6)51(53)48-34(5)28-29-43-41-24-13-12-22-39(41)37-20-10-11-21-38(37)40-23-14-15-25-42(40)49(43)48;1-28(2)31-22-15-23-32(29(3)4)44(31)47-41-25-14-13-24-40(41)46(6)45(47)42-30(5)26-27-39-37-20-10-9-18-35(37)33-16-7-8-17-34(33)36-19-11-12-21-38(36)43(39)42;1-27(2)29-15-11-12-22-37(29)44-39-24-14-13-23-38(39)43(4)42(44)40-28(3)25-26-36-34-20-8-7-18-32(34)30-16-5-6-17-31(30)33-19-9-10-21-35(33)41(36)40/h7-33H,1-6H3;7-29H,1-6H3;5-27H,1-4H3/q3*+1/b39-37-,40-38-,43-41-,49-42+;35-33-,36-34-,39-37-,43-38+;32-30-,33-31-,36-34-,41-35+
InChIKeyUOVKOGCDVGPYSO-ARSPKFPFSA-N
MW1863.53 g/mol
LogP35.52
Rot. Bonds12

About 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (PubChem CID 161414113) has the molecular formula C138H121N6+3 and a molecular weight of 1863.53 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
PubChem CID161414113
Molecular FormulaC138H121N6+3
Molecular Weight1863.53 g/mol
Exact Mass1861.96
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(c1-c1n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1-c1n(-c3ccccc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C51H45N2.C45H41N2.C42H35N2/c1-32(2)44-30-36(35-18-8-7-9-19-35)31-45(33(3)4)50(44)53-47-27-17-16-26-46(47)52(6)51(53)48-34(5)28-29-43-41-24-13-12-22-39(41)37-20-10-11-21-38(37)40-23-14-15-25-42(40)49(43)48;1-28(2)31-22-15-23-32(29(3)4)44(31)47-41-25-14-13-24-40(41)46(6)45(47)42-30(5)26-27-39-37-20-10-9-18-35(37)33-16-7-8-17-34(33)36-19-11-12-21-38(36)43(39)42;1-27(2)29-15-11-12-22-37(29)44-39-24-14-13-23-38(39)43(4)42(44)40-28(3)25-26-36-34-20-8-7-18-32(34)30-16-5-6-17-31(30)33-19-9-10-21-35(33)41(36)40/h7-33H,1-6H3;7-29H,1-6H3;5-27H,1-4H3/q3*+1/b39-37-,40-38-,43-41-,49-42+;35-33-,36-34-,39-37-,43-38+;32-30-,33-31-,36-34-,41-35+
InChIKeyUOVKOGCDVGPYSO-ARSPKFPFSA-N
XLogP35.52
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001863.53
LogP ≤ 535.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium with MolForge

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Related Compounds

1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
2-(2,4-dimethyl-3-pyridinyl)-1-methyl-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847204
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
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
7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826
8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 167388134
7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 176823840
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (CID 161414113) is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is Cc1ccc2c(c1-c1n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1-c1n(-c3c(C(C)C)cccc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.Cc1ccc2c(c1-c1n(-c3ccccc3C(C)C)c3ccccc3[n+]1C)-c1ccccc1-c1ccccc1-c1ccccc1-2.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The InChIKey is UOVKOGCDVGPYSO-ARSPKFPFSA-N. The full InChI is InChI=1S/C51H45N2.C45H41N2.C42H35N2/c1-32(2)44-30-36(35-18-8-7-9-19-35)31-45(33(3)4)50(44)53-47-27-17-16-26-46(47)52(6)51(53)48-34(5)28-29-43-41-24-13-12-22-39(41)37-20-10-11-21-38(37)40-23-14-15-25-42(40)49(43)48;1-28(2)31-22-15-23-32(29(3)4)44(31)47-41-25-14-13-24-40(41)46(6)45(47)42-30(5)26-27-39-37-20-10-9-18-35(37)33-16-7-8-17-34(33)36-19-11-12-21-38(36)43(39)42;1-27(2)29-15-11-12-22-37(29)44-39-24-14-13-23-38(39)43(4)42(44)40-28(3)25-26-36-34-20-8-7-18-32(34)30-16-5-6-17-31(30)33-19-9-10-21-35(33)41(36)40/h7-33H,1-6H3;7-29H,1-6H3;5-27H,1-4H3/q3*+1/b39-37-,40-38-,43-41-,49-42+;35-33-,36-34-,39-37-,43-38+;32-30-,33-31-,36-34-,41-35+.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium has a molecular weight of 1863.53 g/mol, XLogP of 35.52, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 161414113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).