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

C24H14Cl6N2O4S — CID 150576193

IUPAC1,2,6-trichloro-6-(3-nitrophenyl)-5-[4,5,6-trichloro-6-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
SMILESO=[N+]([O-])c1cccc(C2(Cl)C(Cl)=C(Cl)C=CC2SC2C=CC(Cl)=C(Cl)C2(Cl)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H14Cl6N2O4S/c25-17-7-9-19(23(29,21(17)27)13-3-1-5-15(11-13)31(33)34)37-20-10-8-18(26)22(28)24(20,30)14-4-2-6-16(12-14)32(35)36/h1-12,19-20H
InChIKeyIMWFVQPIUQOESS-UHFFFAOYSA-N
MW639.17 g/mol
LogP9.06
Rot. Bonds6

About 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

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 (PubChem CID 150576193) has the molecular formula C24H14Cl6N2O4S and a molecular weight of 639.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,6-trichloro-6-(3-nitrophenyl)-5-[4,5,6-trichloro-6-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
PubChem CID150576193
Molecular FormulaC24H14Cl6N2O4S
Molecular Weight639.17 g/mol
Exact Mass635.88
IUPAC Name1,2,6-trichloro-6-(3-nitrophenyl)-5-[4,5,6-trichloro-6-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
SMILESO=[N+]([O-])c1cccc(C2(Cl)C(Cl)=C(Cl)C=CC2SC2C=CC(Cl)=C(Cl)C2(Cl)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H14Cl6N2O4S/c25-17-7-9-19(23(29,21(17)27)13-3-1-5-15(11-13)31(33)34)37-20-10-8-18(26)22(28)24(20,30)14-4-2-6-16(12-14)32(35)36/h1-12,19-20H
InChIKeyIMWFVQPIUQOESS-UHFFFAOYSA-N
XLogP9.06
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
(1R,4S,5R,7R)-1,2,3,4,7-pentachloro-7-methoxy-5-(3-nitrophenyl)bicyclo[2.2.1]hept-2-ene
CID 10319819
bis(1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene);2-nitronaphthalene
CID 57354038
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
S-(3-nitrophenyl) methanethioate
CID 91545239
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
2-methyl-2-(3-nitrophenyl)-1,3-dihydroperimidine
CID 169490577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1cccc(C2(Cl)C(Cl)=C(Cl)C=CC2SC2C=CC(Cl)=C(Cl)C2(Cl)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 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?
The InChIKey is IMWFVQPIUQOESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl6N2O4S/c25-17-7-9-19(23(29,21(17)27)13-3-1-5-15(11-13)31(33)34)37-20-10-8-18(26)22(28)24(20,30)14-4-2-6-16(12-14)32(35)36/h1-12,19-20H.
What are the key properties of 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?
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 has a molecular weight of 639.17 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150576193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).