1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide

C33H27Br2NOS — CID 13415465

IUPAC1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide
SMILESCc1ccc(C[n+]2c(SCC(=O)c3ccc(Br)cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C33H27BrNOS.BrH/c1-24-12-14-25(15-13-24)22-35-31(27-10-6-3-7-11-27)20-29(26-8-4-2-5-9-26)21-33(35)37-23-32(36)28-16-18-30(34)19-17-28;/h2-21H,22-23H2,1H3;1H/q+1;/p-1
InChIKeyHSGIRODQWSESFD-UHFFFAOYSA-M
MW645.46 g/mol
LogP5.41
Rot. Bonds8

About 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide

1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide (PubChem CID 13415465) has the molecular formula C33H27Br2NOS and a molecular weight of 645.46 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide
PubChem CID13415465
Molecular FormulaC33H27Br2NOS
Molecular Weight645.46 g/mol
Exact Mass643.02
IUPAC Name1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide
SMILESCc1ccc(C[n+]2c(SCC(=O)c3ccc(Br)cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C33H27BrNOS.BrH/c1-24-12-14-25(15-13-24)22-35-31(27-10-6-3-7-11-27)20-29(26-8-4-2-5-9-26)21-33(35)37-23-32(36)28-16-18-30(34)19-17-28;/h2-21H,22-23H2,1H3;1H/q+1;/p-1
InChIKeyHSGIRODQWSESFD-UHFFFAOYSA-M
XLogP5.41
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.46
LogP ≤ 55.41
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
2-[1-[(4-chlorophenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 135051256
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 3664287
1-benzyl-2-(2,5-dimethylphenyl)-4,6-diphenylpyridin-1-ium;trifluoromethanesulfonate
CID 44888428
S-[2-(4-aminophenyl)-2-oxoethyl] ethanethioate;formaldehyde;methanol;1-methyl-4-phenylbenzene
CID 143157844
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407
1-(4-methylphenyl)-2-[6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylethanone
CID 20900558

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide (CID 13415465) is 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide is Cc1ccc(C[n+]2c(SCC(=O)c3ccc(Br)cc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide?
The InChIKey is HSGIRODQWSESFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H27BrNOS.BrH/c1-24-12-14-25(15-13-24)22-35-31(27-10-6-3-7-11-27)20-29(26-8-4-2-5-9-26)21-33(35)37-23-32(36)28-16-18-30(34)19-17-28;/h2-21H,22-23H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide?
1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide has a molecular weight of 645.46 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[1-[(4-methylphenyl)methyl]-4,6-diphenylpyridin-1-ium-2-yl]sulfanylethanone bromide is sourced from PubChem (CID 13415465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).