1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium

C39H37N2O+ — CID 166563977

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)[n+](C)c2ccccc21
InChIInChI=1S/C39H37N2O/c1-24(2)29-15-12-16-30(25(3)4)37(29)41-34-18-11-10-17-33(34)40(6)39(41)36-26(5)19-21-32-31-22-20-28(23-35(31)42-38(32)36)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1/i24D,25D
InChIKeyFCFFZAOFGVYTSK-SHWZXSBZSA-N
MW551.75 g/mol
LogP10.24
Rot. Bonds5

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium (PubChem CID 166563977) has the molecular formula C39H37N2O+ and a molecular weight of 551.75 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
PubChem CID166563977
Molecular FormulaC39H37N2O+
Molecular Weight551.75 g/mol
Exact Mass551.30
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)[n+](C)c2ccccc21
InChIInChI=1S/C39H37N2O/c1-24(2)29-15-12-16-30(25(3)4)37(29)41-34-18-11-10-17-33(34)40(6)39(41)36-26(5)19-21-32-31-22-20-28(23-35(31)42-38(32)36)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1/i24D,25D
InChIKeyFCFFZAOFGVYTSK-SHWZXSBZSA-N
XLogP10.24
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 510.24
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(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-[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
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-methyl-2-(3-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium
CID 167339003
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-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
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
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-[6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-7-methyldibenzofuran-3-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177264247

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium (CID 166563977) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2c(C)ccc3c2oc2cc(-c4ccccc4)ccc23)[n+](C)c2ccccc21.
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?
The InChIKey is FCFFZAOFGVYTSK-SHWZXSBZSA-N. The full InChI is InChI=1S/C39H37N2O/c1-24(2)29-15-12-16-30(25(3)4)37(29)41-34-18-11-10-17-33(34)40(6)39(41)36-26(5)19-21-32-31-22-20-28(23-35(31)42-38(32)36)27-13-8-7-9-14-27/h7-25H,1-6H3/q+1/i24D,25D.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium has a molecular weight of 551.75 g/mol, XLogP of 10.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium is sourced from PubChem (CID 166563977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).