(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one

C35H35N2O2+ — CID 134915006

IUPAC(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\NC(=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/p+1
InChIKeyUVBHYOSEMUCFJM-UHFFFAOYSA-O
MW515.68 g/mol
LogP6.79
Rot. Bonds5

About (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one

(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one (PubChem CID 134915006) has the molecular formula C35H35N2O2+ and a molecular weight of 515.68 g/mol. Its IUPAC name is (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one
PubChem CID134915006
Molecular FormulaC35H35N2O2+
Molecular Weight515.68 g/mol
Exact Mass515.27
IUPAC Name(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\NC(=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/p+1
InChIKeyUVBHYOSEMUCFJM-UHFFFAOYSA-O
XLogP6.79
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]benzamide
CID 134137868
4-methyl-N-[(E)-(1-oxoaceanthrylen-2-ylidene)amino]benzamide
CID 9572076
(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134915005
N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[4-[[(E)-(3,5-dimethylphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 44621282
N-[(E)-[4-[[2-(3,4-dimethylphenyl)-2-oxoethyl]iminomethyl]phenyl]methylideneamino]-3,4-dimethylbenzamide
CID 58425971
2-amino-4-(4-methylphenyl)phthalazin-1-one;4-(4-methylphenyl)-2H-phthalazin-1-one
CID 67215917
2-(3,5-difluorophenyl)-N-[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]acetamide;4-(2,5-dimethylphenyl)-2H-phthalazin-1-one
CID 67216172
2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
CID 67216679
N-[(6-methyl-2-oxo-3H-inden-1-ylidene)amino]-4-[2-[(6-methyl-2-oxo-3H-inden-1-ylidene)amino]acetyl]benzamide
CID 77455139
N-[(E)-(6-methyl-2-oxo-3H-inden-1-ylidene)amino]-4-[2-[(6-methyl-2-oxo-3H-inden-1-ylidene)amino]acetyl]benzamide
CID 88849362
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-4-[4-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 89119403
N-[(E)-(3-acetylphenyl)methylideneamino]-4-[4-[[(E)-(3-acetylphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 89119494

Frequently Asked Questions

What is the IUPAC name of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one?
The IUPAC name of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one (CID 134915006) is (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one.
What is the SMILES notation for (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one?
The canonical SMILES for (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one is Cc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\NC(=O)CC2c2ccccc2)c(C)c1.
What is the InChIKey of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one?
The InChIKey is UVBHYOSEMUCFJM-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one?
(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one has a molecular weight of 515.68 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazolidin-1-ium-3-one is sourced from PubChem (CID 134915006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).