(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

C35H34N2O2 — CID 134915005

IUPAC(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\N=C([O-])CC2c2ccccc2)c(C)c1
InChIInChI=1S/C35H34N2O2/c1-21-16-23(3)32(24(4)17-21)34(37-30(20-31(38)36-37)27-12-8-7-9-13-27)28-14-10-11-15-29(28)35(39)33-25(5)18-22(2)19-26(33)6/h7-19,30H,20H2,1-6H3
InChIKeyUVBHYOSEMUCFJM-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.44
Rot. Bonds5

About (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134915005) has the molecular formula C35H34N2O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134915005
Molecular FormulaC35H34N2O2
Molecular Weight514.67 g/mol
Exact Mass514.26
IUPAC Name(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\N=C([O-])CC2c2ccccc2)c(C)c1
InChIInChI=1S/C35H34N2O2/c1-21-16-23(3)32(24(4)17-21)34(37-30(20-31(38)36-37)27-12-8-7-9-13-27)28-14-10-11-15-29(28)35(39)33-25(5)18-22(2)19-26(33)6/h7-19,30H,20H2,1-6H3
InChIKeyUVBHYOSEMUCFJM-UHFFFAOYSA-N
XLogP6.44
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
CID 134877237
1-(2,4-Dimethylphenyl)-2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
CID 20650026
4-(Benzhydrylideneamino)-4-(4-ethyl-2-methylphenyl)-1-(2-methylphenyl)butan-1-one
CID 141971432
CID 158887322
CID 158887322
3-(3,4-dimethylphenyl)-5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazole;(E)-1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 159618702
1-(2,4-dimethylphenyl)-2-[[(1S,2S)-2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
CID 163646473
(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one
CID 134915006

Frequently Asked Questions

What is the IUPAC name of (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 134915005) is (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is Cc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\N=C([O-])CC2c2ccccc2)c(C)c1.
What is the InChIKey of (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is UVBHYOSEMUCFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O2/c1-21-16-23(3)32(24(4)17-21)34(37-30(20-31(38)36-37)27-12-8-7-9-13-27)28-14-10-11-15-29(28)35(39)33-25(5)18-22(2)19-26(33)6/h7-19,30H,20H2,1-6H3.
What are the key properties of (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 514.67 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134915005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).