1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide

C69H56N2O2 — CID 121237529

IUPAC1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide
SMILESCOc1cc(C(c2ccccc2)c2ccccc2)c(-n2[c-][n+](-c3c(C(c4ccccc4)c4ccccc4)cc(OC)cc3C(c3ccccc3)c3ccccc3)cc2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C69H56N2O2/c1-72-58-45-60(64(50-27-11-3-12-28-50)51-29-13-4-14-30-51)68(61(46-58)65(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-43-44-71(49-70)69-62(66(54-35-19-7-20-36-54)55-37-21-8-22-38-55)47-59(73-2)48-63(69)67(56-39-23-9-24-40-56)57-41-25-10-26-42-57/h3-48,64-67H,1-2H3
InChIKeyTUAZIUOIITZCAX-UHFFFAOYSA-N
MW945.22 g/mol
LogP15.29
Rot. Bonds16

About 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide

1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide (PubChem CID 121237529) has the molecular formula C69H56N2O2 and a molecular weight of 945.22 g/mol. Its IUPAC name is 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide
PubChem CID121237529
Molecular FormulaC69H56N2O2
Molecular Weight945.22 g/mol
Exact Mass944.43
IUPAC Name1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide
SMILESCOc1cc(C(c2ccccc2)c2ccccc2)c(-n2[c-][n+](-c3c(C(c4ccccc4)c4ccccc4)cc(OC)cc3C(c3ccccc3)c3ccccc3)cc2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C69H56N2O2/c1-72-58-45-60(64(50-27-11-3-12-28-50)51-29-13-4-14-30-51)68(61(46-58)65(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-43-44-71(49-70)69-62(66(54-35-19-7-20-36-54)55-37-21-8-22-38-55)47-59(73-2)48-63(69)67(56-39-23-9-24-40-56)57-41-25-10-26-42-57/h3-48,64-67H,1-2H3
InChIKeyTUAZIUOIITZCAX-UHFFFAOYSA-N
XLogP15.29
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.22
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide (CID 121237529) is 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide is COc1cc(C(c2ccccc2)c2ccccc2)c(-n2[c-][n+](-c3c(C(c4ccccc4)c4ccccc4)cc(OC)cc3C(c3ccccc3)c3ccccc3)cc2)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide?
The InChIKey is TUAZIUOIITZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H56N2O2/c1-72-58-45-60(64(50-27-11-3-12-28-50)51-29-13-4-14-30-51)68(61(46-58)65(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-43-44-71(49-70)69-62(66(54-35-19-7-20-36-54)55-37-21-8-22-38-55)47-59(73-2)48-63(69)67(56-39-23-9-24-40-56)57-41-25-10-26-42-57/h3-48,64-67H,1-2H3.
What are the key properties of 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide?
1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide has a molecular weight of 945.22 g/mol, XLogP of 15.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dibenzhydryl-4-methoxyphenyl)-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 121237529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).