2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene

C24H14Cl4N4O8S — CID 150180566

IUPAC2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene
SMILESO=[N+]([O-])C1=CC(Cl)(c2ccc([N+](=O)[O-])cc2Cl)C(SC2C=CC([N+](=O)[O-])=CC2(Cl)c2ccc([N+](=O)[O-])cc2Cl)C=C1
InChIInChI=1S/C24H14Cl4N4O8S/c25-19-9-13(29(33)34)1-5-17(19)23(27)11-15(31(37)38)3-7-21(23)41-22-8-4-16(32(39)40)12-24(22,28)18-6-2-14(30(35)36)10-20(18)26/h1-12,21-22H
InChIKeyFLIJXEPJQIYDKU-UHFFFAOYSA-N
MW660.28 g/mol
LogP7.31
Rot. Bonds8

About 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene

2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene (PubChem CID 150180566) has the molecular formula C24H14Cl4N4O8S and a molecular weight of 660.28 g/mol. Its IUPAC name is 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene
PubChem CID150180566
Molecular FormulaC24H14Cl4N4O8S
Molecular Weight660.28 g/mol
Exact Mass657.93
IUPAC Name2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene
SMILESO=[N+]([O-])C1=CC(Cl)(c2ccc([N+](=O)[O-])cc2Cl)C(SC2C=CC([N+](=O)[O-])=CC2(Cl)c2ccc([N+](=O)[O-])cc2Cl)C=C1
InChIInChI=1S/C24H14Cl4N4O8S/c25-19-9-13(29(33)34)1-5-17(19)23(27)11-15(31(37)38)3-7-21(23)41-22-8-4-16(32(39)40)12-24(22,28)18-6-2-14(30(35)36)10-20(18)26/h1-12,21-22H
InChIKeyFLIJXEPJQIYDKU-UHFFFAOYSA-N
XLogP7.31
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.28
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
1,2,6-trichloro-6-(3-nitrophenyl)-5-[4,5,6-trichloro-6-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 150576193
3-(2-chloro-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66357280
1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5049596
potassium 2-chloro-4-nitrophenol
CID 71150199
N,2-dichloro-4-nitroaniline
CID 57242965
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363
1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
CID 163821050
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene (CID 150180566) is 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene is O=[N+]([O-])C1=CC(Cl)(c2ccc([N+](=O)[O-])cc2Cl)C(SC2C=CC([N+](=O)[O-])=CC2(Cl)c2ccc([N+](=O)[O-])cc2Cl)C=C1.
What is the InChIKey of 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene?
The InChIKey is FLIJXEPJQIYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl4N4O8S/c25-19-9-13(29(33)34)1-5-17(19)23(27)11-15(31(37)38)3-7-21(23)41-22-8-4-16(32(39)40)12-24(22,28)18-6-2-14(30(35)36)10-20(18)26/h1-12,21-22H.
What are the key properties of 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene?
2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene has a molecular weight of 660.28 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene is sourced from PubChem (CID 150180566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).