1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene

C23H14Cl8N2O4S4 — CID 177390471

IUPAC1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\SCCCS/C(Sc1ccc(Cl)cc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])Sc1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl8N2O4S4/c24-12-2-6-14(7-3-12)40-22(18(32(34)35)16(26)20(28)29)38-10-1-11-39-23(19(33(36)37)17(27)21(30)31)41-15-8-4-13(25)5-9-15/h2-9H,1,10-11H2/b22-18+,23-19+
InChIKeyHRBQSLHORIEZEK-DPIBHUQISA-N
MW794.27 g/mol
LogP12.40
Rot. Bonds14

About 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene

1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene (PubChem CID 177390471) has the molecular formula C23H14Cl8N2O4S4 and a molecular weight of 794.27 g/mol. Its IUPAC name is 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene
PubChem CID177390471
Molecular FormulaC23H14Cl8N2O4S4
Molecular Weight794.27 g/mol
Exact Mass789.73
IUPAC Name1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\SCCCS/C(Sc1ccc(Cl)cc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])Sc1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl8N2O4S4/c24-12-2-6-14(7-3-12)40-22(18(32(34)35)16(26)20(28)29)38-10-1-11-39-23(19(33(36)37)17(27)21(30)31)41-15-8-4-13(25)5-9-15/h2-9H,1,10-11H2/b22-18+,23-19+
InChIKeyHRBQSLHORIEZEK-DPIBHUQISA-N
XLogP12.40
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.27
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene (CID 177390471) is 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\SCCCS/C(Sc1ccc(Cl)cc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene?
The InChIKey is HRBQSLHORIEZEK-DPIBHUQISA-N. The full InChI is InChI=1S/C23H14Cl8N2O4S4/c24-12-2-6-14(7-3-12)40-22(18(32(34)35)16(26)20(28)29)38-10-1-11-39-23(19(33(36)37)17(27)21(30)31)41-15-8-4-13(25)5-9-15/h2-9H,1,10-11H2/b22-18+,23-19+.
What are the key properties of 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene?
1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene has a molecular weight of 794.27 g/mol, XLogP of 12.40, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1E)-3,4,4-trichloro-2-nitro-1-[3-[(1E)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]sulfanylpropylsulfanyl]buta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 177390471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).