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

C51H53N2O+ — CID 164760346

IUPAC2-[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
SMILES[2H]c1cc(C([2H])(C)C)c(-n2c(-c3c(C)ccc4c3oc3cc(-c5c(C([2H])(C)C)cc(-c6ccccc6)cc5C([2H])(C)C)ccc34)[n+](C)c3ccccc32)c(C([2H])(C)C)c1
InChIInChI=1S/C51H53N2O/c1-30(2)38-19-16-20-39(31(3)4)49(38)53-45-22-15-14-21-44(45)52(10)51(53)47-34(9)23-25-41-40-26-24-36(29-46(40)54-50(41)47)48-42(32(5)6)27-37(28-43(48)33(7)8)35-17-12-11-13-18-35/h11-33H,1-10H3/q+1/i16D,30D,31D,32D,33D
InChIKeyDYHQAAGLIZJLIP-CQLYQTLRSA-N
MW715.03 g/mol
LogP14.16
Rot. Bonds8

About 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

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 (PubChem CID 164760346) has the molecular formula C51H53N2O+ and a molecular weight of 715.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID164760346
Molecular FormulaC51H53N2O+
Molecular Weight715.03 g/mol
Exact Mass714.45
IUPAC Name2-[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
SMILES[2H]c1cc(C([2H])(C)C)c(-n2c(-c3c(C)ccc4c3oc3cc(-c5c(C([2H])(C)C)cc(-c6ccccc6)cc5C([2H])(C)C)ccc34)[n+](C)c3ccccc32)c(C([2H])(C)C)c1
InChIInChI=1S/C51H53N2O/c1-30(2)38-19-16-20-39(31(3)4)49(38)53-45-22-15-14-21-44(45)52(10)51(53)47-34(9)23-25-41-40-26-24-36(29-46(40)54-50(41)47)48-42(32(5)6)27-37(28-43(48)33(7)8)35-17-12-11-13-18-35/h11-33H,1-10H3/q+1/i16D,30D,31D,32D,33D
InChIKeyDYHQAAGLIZJLIP-CQLYQTLRSA-N
XLogP14.16
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.03
LogP ≤ 514.16
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
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
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
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-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917
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
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
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-(3,3,6,6,20-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(C([2H])(C)C)c(-n2c(-c3c(C)ccc4c3oc3cc(-c5c(C([2H])(C)C)cc(-c6ccccc6)cc5C([2H])(C)C)ccc34)[n+](C)c3ccccc32)c(C([2H])(C)C)c1.
What is the InChIKey of 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?
The InChIKey is DYHQAAGLIZJLIP-CQLYQTLRSA-N. The full InChI is InChI=1S/C51H53N2O/c1-30(2)38-19-16-20-39(31(3)4)49(38)53-45-22-15-14-21-44(45)52(10)51(53)47-34(9)23-25-41-40-26-24-36(29-46(40)54-50(41)47)48-42(32(5)6)27-37(28-43(48)33(7)8)35-17-12-11-13-18-35/h11-33H,1-10H3/q+1/i16D,30D,31D,32D,33D.
What are the key properties of 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?
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 has a molecular weight of 715.03 g/mol, XLogP of 14.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164760346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).