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

C35H32N2O2 — CID 134877237

IUPAC(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\N=C([O-])C=C2c2ccccc2)c(C)c1
InChIInChI=1S/C35H32N2O2/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/h7-20H,1-6H3
InChIKeySXEFEVJOYHJCKS-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.35
Rot. Bonds5

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

(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate (PubChem CID 134877237) has the molecular formula C35H32N2O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
PubChem CID134877237
Molecular FormulaC35H32N2O2
Molecular Weight512.65 g/mol
Exact Mass512.25
IUPAC Name(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\N=C([O-])C=C2c2ccccc2)c(C)c1
InChIInChI=1S/C35H32N2O2/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/h7-20H,1-6H3
InChIKeySXEFEVJOYHJCKS-UHFFFAOYSA-N
XLogP6.35
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.35
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

1-methyl-3,4-dinaphthalen-2-yl-4H-benzo[h]cinnoline-5,6-dione
CID 132563169
(2E)-3-phenyl-2-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134915005
[4-[(3,3-Dimethylisoindol-1-yl)methyl]phenyl]-naphthalen-1-ylmethanone
CID 59641537
4-(Benzhydrylideneamino)-4-(4-ethyl-2-methylphenyl)-1-(2-methylphenyl)butan-1-one
CID 141971432
(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane
CID 143452089
2-(4-methylidenecyclohexyl)-1-[3-[3-methyl-4-[C-[(3S)-3-methylcycloheptyl]-N-[1-[(2S)-2-methylcyclohexyl]ethenyl]carbonimidoyl]phenyl]phenyl]ethanone;molecular hydrogen
CID 143633474
1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene
CID 145348312
3-[[5-phenyl-2-[[3-[(3Z)-4-phenyl-4-(1-phenylethylideneamino)buta-1,3-dien-2-yl]phenyl]methyl]phenyl]methyl]but-3-en-2-one;1,2-xylene
CID 153599285
CID 158887322
CID 158887322
1,1-bis(3-methylphenyl)-N-phenylmethanimine;1,1-bis(4-methylphenyl)-N-phenylmethanimine;6,19-dimethylheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaene-9,22-dione;1-(2,5-dimethylphenyl)-N-methyl-1-phenylmethanimine;1-(2,5-dimethylphenyl)-N-phenylethanimine;N-methyl-1,1-bis(3-methylphenyl)methanimine;N-methyl-1,1-bis(4-methylphenyl)methanimine
CID 161023086
3,3-diethyl-7-(5-phenyl-3H-pyrrol-2-yl)-2,4-dihydronaphthalen-1-one
CID 168097525
1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
CID 171075737

Frequently Asked Questions

What is the IUPAC name of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate?
The IUPAC name of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate (CID 134877237) is (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate.
What is the SMILES notation for (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate?
The canonical SMILES for (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate is Cc1cc(C)c(C(=O)c2ccccc2/C(c2c(C)cc(C)cc2C)=[N+]2\N=C([O-])C=C2c2ccccc2)c(C)c1.
What is the InChIKey of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate?
The InChIKey is SXEFEVJOYHJCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O2/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/h7-20H,1-6H3.
What are the key properties of (1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate?
(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate has a molecular weight of 512.65 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]pyrazol-1-ium-3-olate is sourced from PubChem (CID 134877237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).