(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C39H30N2O — CID 137406243

IUPAC(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2ccccc21
InChIInChI=1S/C39H30N2O/c42-38-31(25-24-29-14-10-13-23-36(29)38)26-30-15-11-12-22-35(30)37-27-41(28-40-37)39(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34/h1-23,26-28H,24-25H2/b31-26+
InChIKeyCGGRWADAORZFIW-GKPLWNPISA-N
MW542.68 g/mol
LogP8.60
Rot. Bonds6

About (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 137406243) has the molecular formula C39H30N2O and a molecular weight of 542.68 g/mol. Its IUPAC name is (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID137406243
Molecular FormulaC39H30N2O
Molecular Weight542.68 g/mol
Exact Mass542.24
IUPAC Name(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2ccccc21
InChIInChI=1S/C39H30N2O/c42-38-31(25-24-29-14-10-13-23-36(29)38)26-30-15-11-12-22-35(30)37-27-41(28-40-37)39(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34/h1-23,26-28H,24-25H2/b31-26+
InChIKeyCGGRWADAORZFIW-GKPLWNPISA-N
XLogP8.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanone
CID 66558380
([1,1'-Biphenyl]-4-yl)[5-([1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]methanone
CID 346910
1-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-phenyl-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1399321
1-[2-(4-Ethylphenyl)-2-oxoethyl]-3-(4-methylphenyl)-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 2004305
1-[2-(4-Methylphenyl)-2-oxoethyl]-3-phenyl-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium bromide
CID 2873634
3-(4-Methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-1,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium bromide
CID 2874834
[(S)-4-(3-Benzyl-3H-imidazol-4-ylmethyl)-3-butyl-piperazin-1-yl]-naphthalen-1-yl-methanone
CID 15390963
Biphenyl-4-yl-(2-imidazol-1-ylmethyl-phenyl)-methanone
CID 16747939
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]ethanone
CID 44157273
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]propan-1-one
CID 44157274
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]butan-1-one
CID 44158207
2-[3-(1-Adamantyl)imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 44572544

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 137406243) is (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2ccccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is CGGRWADAORZFIW-GKPLWNPISA-N. The full InChI is InChI=1S/C39H30N2O/c42-38-31(25-24-29-14-10-13-23-36(29)38)26-30-15-11-12-22-35(30)37-27-41(28-40-37)39(32-16-4-1-5-17-32,33-18-6-2-7-19-33)34-20-8-3-9-21-34/h1-23,26-28H,24-25H2/b31-26+.
What are the key properties of (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 542.68 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 137406243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).