1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole

C85H90N2O2 — CID 166446361

IUPAC1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole
SMILESCOc1cc(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(N2C=CN(c3c(C(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc(OC)cc3C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)C2)c(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C85H90N2O2/c1-50-21-51(2)30-66(29-50)80(67-31-52(3)22-53(4)32-67)76-45-74(88-17)46-77(81(68-33-54(5)23-55(6)34-68)69-35-56(7)24-57(8)36-69)84(76)86-19-20-87(49-86)85-78(82(70-37-58(9)25-59(10)38-70)71-39-60(11)26-61(12)40-71)47-75(89-18)48-79(85)83(72-41-62(13)27-63(14)42-72)73-43-64(15)28-65(16)44-73/h19-48,80-83H,49H2,1-18H3
InChIKeyITIPTJGFPMCCBP-UHFFFAOYSA-N
MW1171.67 g/mol
LogP21.11
Rot. Bonds16

About 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole

1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole (PubChem CID 166446361) has the molecular formula C85H90N2O2 and a molecular weight of 1171.67 g/mol. Its IUPAC name is 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole.

Molecular Properties

Compound Name1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole
PubChem CID166446361
Molecular FormulaC85H90N2O2
Molecular Weight1171.67 g/mol
Exact Mass1170.70
IUPAC Name1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole
SMILESCOc1cc(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(N2C=CN(c3c(C(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc(OC)cc3C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)C2)c(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C85H90N2O2/c1-50-21-51(2)30-66(29-50)80(67-31-52(3)22-53(4)32-67)76-45-74(88-17)46-77(81(68-33-54(5)23-55(6)34-68)69-35-56(7)24-57(8)36-69)84(76)86-19-20-87(49-86)85-78(82(70-37-58(9)25-59(10)38-70)71-39-60(11)26-61(12)40-71)47-75(89-18)48-79(85)83(72-41-62(13)27-63(14)42-72)73-43-64(15)28-65(16)44-73/h19-48,80-83H,49H2,1-18H3
InChIKeyITIPTJGFPMCCBP-UHFFFAOYSA-N
XLogP21.11
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.67
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dibenzhydryl-4-methoxyphenyl)-3-(2,6-dibenzhydryl-4-methylphenyl)-2H-imidazole
CID 158181373
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
1,3-dibenzhydryl-5-methoxy-2-methylbenzene
CID 170203409
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
1-[4-(3,5-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]-3-phenyl-2H-imidazole
CID 164783146
1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine
CID 161065401
1,3-bis[4-methoxy-2,6-bis(1-phenylethyl)phenyl]imidazolidine
CID 175206372
1,3-bis[4-methoxy-2,6-bis[(1R)-1-phenylethyl]phenyl]imidazolidine;hydrochloride
CID 175206370
silver;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;chlorogold;hexafluoroantimony(1-)
CID 18503829
2-(3-methoxy-5-methylphenyl)propan-1-amine
CID 83696098
boric acid;tris((3,5-dimethoxyphenyl)phosphane);tetrakis(1,3,5-trimethylbenzene)
CID 175358132
1-methoxy-3,5-dimethylbenzene;sulfuryl dichloride
CID 87072267

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole?
The IUPAC name of 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole (CID 166446361) is 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole.
What is the SMILES notation for 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole?
The canonical SMILES for 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole is COc1cc(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c(N2C=CN(c3c(C(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc(OC)cc3C(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)C2)c(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole?
The InChIKey is ITIPTJGFPMCCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H90N2O2/c1-50-21-51(2)30-66(29-50)80(67-31-52(3)22-53(4)32-67)76-45-74(88-17)46-77(81(68-33-54(5)23-55(6)34-68)69-35-56(7)24-57(8)36-69)84(76)86-19-20-87(49-86)85-78(82(70-37-58(9)25-59(10)38-70)71-39-60(11)26-61(12)40-71)47-75(89-18)48-79(85)83(72-41-62(13)27-63(14)42-72)73-43-64(15)28-65(16)44-73/h19-48,80-83H,49H2,1-18H3.
What are the key properties of 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole?
1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole has a molecular weight of 1171.67 g/mol, XLogP of 21.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-bis[bis(3,5-dimethylphenyl)methyl]-4-methoxyphenyl]-2H-imidazole is sourced from PubChem (CID 166446361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).