1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium

C51H37N2O+ — CID 167339108

IUPAC1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1n(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C51H37N2O/c1-34-27-29-42-41-30-28-39(35-17-7-3-8-18-35)33-47(41)54-50(42)48(34)51-52(2)45-25-15-16-26-46(45)53(51)49-43(37-21-11-5-12-22-37)31-40(36-19-9-4-10-20-36)32-44(49)38-23-13-6-14-24-38/h3-33H,1-2H3/q+1
InChIKeyGKYFJJVBLCJGPJ-UHFFFAOYSA-N
MW693.87 g/mol
LogP13.00
Rot. Bonds6

About 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium

1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium (PubChem CID 167339108) has the molecular formula C51H37N2O+ and a molecular weight of 693.87 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
PubChem CID167339108
Molecular FormulaC51H37N2O+
Molecular Weight693.87 g/mol
Exact Mass693.29
IUPAC Name1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1n(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C51H37N2O/c1-34-27-29-42-41-30-28-39(35-17-7-3-8-18-35)33-47(41)54-50(42)48(34)51-52(2)45-25-15-16-26-46(45)53(51)49-43(37-21-11-5-12-22-37)31-40(36-19-9-4-10-20-36)32-44(49)38-23-13-6-14-24-38/h3-33H,1-2H3/q+1
InChIKeyGKYFJJVBLCJGPJ-UHFFFAOYSA-N
XLogP13.00
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 513.00
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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166564040
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-[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-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
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-(18-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-3-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzimidazol-1-ium
CID 167387993
2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787901
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-[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-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium (CID 167339108) is 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium is Cc1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1n(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
The InChIKey is GKYFJJVBLCJGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2O/c1-34-27-29-42-41-30-28-39(35-17-7-3-8-18-35)33-47(41)54-50(42)48(34)51-52(2)45-25-15-16-26-46(45)53(51)49-43(37-21-11-5-12-22-37)31-40(36-19-9-4-10-20-36)32-44(49)38-23-13-6-14-24-38/h3-33H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium has a molecular weight of 693.87 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 167339108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).