4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium

C44H34N3+ — CID 98457249

IUPAC4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium
SMILESc1ccc(C2=NN(c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccccc5)c(-c5ccccc5)c4)cc3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C44H34N3/c1-6-16-34(17-7-1)41-32-44(37-22-12-4-13-23-37)47(45-41)40-28-26-33(27-29-40)38-30-42(35-18-8-2-9-19-35)46(39-24-14-5-15-25-39)43(31-38)36-20-10-3-11-21-36/h1-31,44H,32H2/q+1/t44-/m0/s1
InChIKeyDMMMWNHDZBDUQI-SJARJILFSA-N
MW604.78 g/mol
LogP10.32
Rot. Bonds7

About 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium

4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium (PubChem CID 98457249) has the molecular formula C44H34N3+ and a molecular weight of 604.78 g/mol. Its IUPAC name is 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium.

Molecular Properties

Compound Name4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium
PubChem CID98457249
Molecular FormulaC44H34N3+
Molecular Weight604.78 g/mol
Exact Mass604.27
IUPAC Name4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium
SMILESc1ccc(C2=NN(c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccccc5)c(-c5ccccc5)c4)cc3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C44H34N3/c1-6-16-34(17-7-1)41-32-44(37-22-12-4-13-23-37)47(45-41)40-28-26-33(27-29-40)38-30-42(35-18-8-2-9-19-35)46(39-24-14-5-15-25-39)43(31-38)36-20-10-3-11-21-36/h1-31,44H,32H2/q+1/t44-/m0/s1
InChIKeyDMMMWNHDZBDUQI-SJARJILFSA-N
XLogP10.32
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium?
The IUPAC name of 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium (CID 98457249) is 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium.
What is the SMILES notation for 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium?
The canonical SMILES for 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium is c1ccc(C2=NN(c3ccc(-c4cc(-c5ccccc5)[n+](-c5ccccc5)c(-c5ccccc5)c4)cc3)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium?
The InChIKey is DMMMWNHDZBDUQI-SJARJILFSA-N. The full InChI is InChI=1S/C44H34N3/c1-6-16-34(17-7-1)41-32-44(37-22-12-4-13-23-37)47(45-41)40-28-26-33(27-29-40)38-30-42(35-18-8-2-9-19-35)46(39-24-14-5-15-25-39)43(31-38)36-20-10-3-11-21-36/h1-31,44H,32H2/q+1/t44-/m0/s1.
What are the key properties of 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium?
4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium has a molecular weight of 604.78 g/mol, XLogP of 10.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium is sourced from PubChem (CID 98457249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).