1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene

C30H24N2O6S — CID 173069313

IUPAC1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
SMILESO=[N+]([O-])c1cccc(C(C=Cc2ccccc2)S(=O)(=O)C(C=Cc2ccccc2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H24N2O6S/c33-31(34)27-15-7-13-25(21-27)29(19-17-23-9-3-1-4-10-23)39(37,38)30(20-18-24-11-5-2-6-12-24)26-14-8-16-28(22-26)32(35)36/h1-22,29-30H
InChIKeyJRXUTQWFJHUDFZ-UHFFFAOYSA-N
MW540.60 g/mol
LogP7.13
Rot. Bonds10

About 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene

1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene (PubChem CID 173069313) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
PubChem CID173069313
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene
SMILESO=[N+]([O-])c1cccc(C(C=Cc2ccccc2)S(=O)(=O)C(C=Cc2ccccc2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H24N2O6S/c33-31(34)27-15-7-13-25(21-27)29(19-17-23-9-3-1-4-10-23)39(37,38)30(20-18-24-11-5-2-6-12-24)26-14-8-16-28(22-26)32(35)36/h1-22,29-30H
InChIKeyJRXUTQWFJHUDFZ-UHFFFAOYSA-N
XLogP7.13
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 57.13
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-[3-(4-methylphenyl)-3-[1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-3-nitrobenzene
CID 173033162
1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene
CID 11573494
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
CID 70633561
1-[(1R)-1-(3-nitrophenyl)ethyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium
CID 8689639
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
N-[(S)-(3-nitrophenyl)-phenylmethyl]formamide
CID 867448
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
N-[(3-nitrophenyl)methylidene]benzenesulfonamide
CID 85437032
1-(3-nitrophenyl)ethane-1,2-disulfonic acid
CID 54039935

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene?
The IUPAC name of 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene (CID 173069313) is 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene.
What is the SMILES notation for 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene?
The canonical SMILES for 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene is O=[N+]([O-])c1cccc(C(C=Cc2ccccc2)S(=O)(=O)C(C=Cc2ccccc2)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene?
The InChIKey is JRXUTQWFJHUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6S/c33-31(34)27-15-7-13-25(21-27)29(19-17-23-9-3-1-4-10-23)39(37,38)30(20-18-24-11-5-2-6-12-24)26-14-8-16-28(22-26)32(35)36/h1-22,29-30H.
What are the key properties of 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene?
1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene has a molecular weight of 540.60 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[1-[1-(3-nitrophenyl)-3-phenylprop-2-enyl]sulfonyl-3-phenylprop-2-enyl]benzene is sourced from PubChem (CID 173069313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).