2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone

C33H27ClNOS+ — CID 135051256

IUPAC2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H27ClNOS/c1-24-12-16-28(17-13-24)32(36)23-37-33-21-29(26-8-4-2-5-9-26)20-31(27-10-6-3-7-11-27)35(33)22-25-14-18-30(34)19-15-25/h2-21H,22-23H2,1H3/q+1
InChIKeyDAGJDIZLEGSMPW-UHFFFAOYSA-N
MW521.11 g/mol
LogP8.29
Rot. Bonds8

About 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone

2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 135051256) has the molecular formula C33H27ClNOS+ and a molecular weight of 521.11 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
PubChem CID135051256
Molecular FormulaC33H27ClNOS+
Molecular Weight521.11 g/mol
Exact Mass520.15
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H27ClNOS/c1-24-12-16-28(17-13-24)32(36)23-37-33-21-29(26-8-4-2-5-9-26)20-31(27-10-6-3-7-11-27)35(33)22-25-14-18-30(34)19-15-25/h2-21H,22-23H2,1H3/q+1
InChIKeyDAGJDIZLEGSMPW-UHFFFAOYSA-N
XLogP8.29
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.11
LogP ≤ 58.29
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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Related Compounds

2-(1-benzyl-4,6-diphenylpyridin-1-ium-2-yl)sulfanyl-1-(4-methylphenyl)ethanone bromide
CID 135051570
1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide
CID 13415465
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2340532
1-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylethanone
CID 840044
1-[(4-fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 3292571
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11721174
1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
CID 44888428
1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
CID 2779794
N-(4-chlorophenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylacetamide
CID 9145872

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone (CID 135051256) is 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is DAGJDIZLEGSMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClNOS/c1-24-12-16-28(17-13-24)32(36)23-37-33-21-29(26-8-4-2-5-9-26)20-31(27-10-6-3-7-11-27)35(33)22-25-14-18-30(34)19-15-25/h2-21H,22-23H2,1H3/q+1.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 521.11 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 135051256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).