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

C50H54N5O+ — CID 167339150

IUPAC1-[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
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)cc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C50H54N5O/c1-29(2)37-27-34(32-22-24-33(25-23-32)45-51-47(49(6,7)8)53-48(52-45)50(9,10)11)28-38(30(3)4)43(37)55-40-19-15-14-18-39(40)54(12)46(55)42-31(5)21-26-36-35-17-13-16-20-41(35)56-44(36)42/h13-30H,1-12H3/q+1
InChIKeyLQBGPLKIKKPGMS-UHFFFAOYSA-N
MW741.02 g/mol
LogP12.69
Rot. Bonds6

About 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

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 (PubChem CID 167339150) has the molecular formula C50H54N5O+ and a molecular weight of 741.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167339150
Molecular FormulaC50H54N5O+
Molecular Weight741.02 g/mol
Exact Mass740.43
IUPAC Name1-[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
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)cc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C50H54N5O/c1-29(2)37-27-34(32-22-24-33(25-23-32)45-51-47(49(6,7)8)53-48(52-45)50(9,10)11)28-38(30(3)4)43(37)55-40-19-15-14-18-39(40)54(12)46(55)42-31(5)21-26-36-35-17-13-16-20-41(35)56-44(36)42/h13-30H,1-12H3/q+1
InChIKeyLQBGPLKIKKPGMS-UHFFFAOYSA-N
XLogP12.69
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
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
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
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
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
CID 168731035
CID 168731035
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167387883
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
2-tert-butyl-4-methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 176752147
6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 176823151
1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322370
2-[7-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-3-methyldibenzofuran-4-yl]-1-[4-deuterio-2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 164760346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4nc(C(C)(C)C)nc(C(C)(C)C)n4)cc3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 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?
The InChIKey is LQBGPLKIKKPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N5O/c1-29(2)37-27-34(32-22-24-33(25-23-32)45-51-47(49(6,7)8)53-48(52-45)50(9,10)11)28-38(30(3)4)43(37)55-40-19-15-14-18-39(40)54(12)46(55)42-31(5)21-26-36-35-17-13-16-20-41(35)56-44(36)42/h13-30H,1-12H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 741.02 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167339150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).