1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene

C32H28N2O6S — CID 173033162

IUPAC1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene
SMILESCc1ccc(C(C=Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)C(C=Cc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H28N2O6S/c1-23-9-15-27(16-10-23)31(19-13-25-5-3-7-29(21-25)33(35)36)41(39,40)32(28-17-11-24(2)12-18-28)20-14-26-6-4-8-30(22-26)34(37)38/h3-22,31-32H,1-2H3
InChIKeyGKYCXNBKCPJEFP-UHFFFAOYSA-N
MW568.65 g/mol
LogP7.74
Rot. Bonds10

About 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene

1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene (PubChem CID 173033162) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene
PubChem CID173033162
Molecular FormulaC32H28N2O6S
Molecular Weight568.65 g/mol
Exact Mass568.17
IUPAC Name1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene
SMILESCc1ccc(C(C=Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)C(C=Cc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H28N2O6S/c1-23-9-15-27(16-10-23)31(19-13-25-5-3-7-29(21-25)33(35)36)41(39,40)32(28-17-11-24(2)12-18-28)20-14-26-6-4-8-30(22-26)34(37)38/h3-22,31-32H,1-2H3
InChIKeyGKYCXNBKCPJEFP-UHFFFAOYSA-N
XLogP7.74
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
CID 173069313
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-N-[1-(4-methylphenyl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17328320
1-[(Z)-3-(4-chlorophenyl)-3-methoxyprop-1-enyl]-3-nitrobenzene
CID 70424303
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7811926
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(E)-3-(3-nitrophenyl)-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 43005547
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene?
The IUPAC name of 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene (CID 173033162) is 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene.
What is the SMILES notation for 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene?
The canonical SMILES for 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene is Cc1ccc(C(C=Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)C(C=Cc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene?
The InChIKey is GKYCXNBKCPJEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-23-9-15-27(16-10-23)31(19-13-25-5-3-7-29(21-25)33(35)36)41(39,40)32(28-17-11-24(2)12-18-28)20-14-26-6-4-8-30(22-26)34(37)38/h3-22,31-32H,1-2H3.
What are the key properties of 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene?
1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene has a molecular weight of 568.65 g/mol, XLogP of 7.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene is sourced from PubChem (CID 173033162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).