2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

C43H45N2O+ — CID 167338989

IUPAC2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
SMILESCc1ccc2c(oc3ccc(C(C)(C)C)cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C43H45N2O/c1-26(2)33-23-30(29-15-11-10-12-16-29)24-34(27(3)4)40(33)45-37-18-14-13-17-36(37)44(9)42(45)39-28(5)19-21-32-35-25-31(43(6,7)8)20-22-38(35)46-41(32)39/h10-27H,1-9H3/q+1
InChIKeyPWPWQSGIEMEPDD-UHFFFAOYSA-N
MW605.85 g/mol
LogP11.54
Rot. Bonds5

About 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 167338989) has the molecular formula C43H45N2O+ and a molecular weight of 605.85 g/mol. Its IUPAC name is 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

Compound Name2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
PubChem CID167338989
Molecular FormulaC43H45N2O+
Molecular Weight605.85 g/mol
Exact Mass605.35
IUPAC Name2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
SMILESCc1ccc2c(oc3ccc(C(C)(C)C)cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C43H45N2O/c1-26(2)33-23-30(29-15-11-10-12-16-29)24-34(27(3)4)40(33)45-37-18-14-13-17-36(37)44(9)42(45)39-28(5)19-21-32-35-25-31(43(6,7)8)20-22-38(35)46-41(32)39/h10-27H,1-9H3/q+1
InChIKeyPWPWQSGIEMEPDD-UHFFFAOYSA-N
XLogP11.54
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
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
1-methyl-2-(3,3,6,6,20-pentamethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),8,10,12,14,16(24),17(22),18,20-decaen-21-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 176822532
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-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
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
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
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
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
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
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
The IUPAC name of 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) is 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.
What is the SMILES notation for 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
The canonical SMILES for 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1ccc2c(oc3ccc(C(C)(C)C)cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
The InChIKey is PWPWQSGIEMEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N2O/c1-26(2)33-23-30(29-15-11-10-12-16-29)24-34(27(3)4)40(33)45-37-18-14-13-17-36(37)44(9)42(45)39-28(5)19-21-32-35-25-31(43(6,7)8)20-22-38(35)46-41(32)39/h10-27H,1-9H3/q+1.
What are the key properties of 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 605.85 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 167338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).