1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H19ClIN3O4S — CID 3120381

IUPAC1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc(C2Nc3c(I)cccc3C3C(Cl)C(Sc4ccccc4[N+](=O)[O-])CC23)cc1
InChIInChI=1S/C24H19ClIN3O4S/c25-22-20(34-19-7-2-1-6-18(19)29(32)33)12-16-21(22)15-4-3-5-17(26)24(15)27-23(16)13-8-10-14(11-9-13)28(30)31/h1-11,16,20-23,27H,12H2
InChIKeyWJCGBVFAUWQBNP-UHFFFAOYSA-N
MW607.86 g/mol
LogP7.15
Rot. Bonds5

About 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 3120381) has the molecular formula C24H19ClIN3O4S and a molecular weight of 607.86 g/mol. Its IUPAC name is 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
PubChem CID3120381
Molecular FormulaC24H19ClIN3O4S
Molecular Weight607.86 g/mol
Exact Mass606.98
IUPAC Name1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1ccc(C2Nc3c(I)cccc3C3C(Cl)C(Sc4ccccc4[N+](=O)[O-])CC23)cc1
InChIInChI=1S/C24H19ClIN3O4S/c25-22-20(34-19-7-2-1-6-18(19)29(32)33)12-16-21(22)15-4-3-5-17(26)24(15)27-23(16)13-8-10-14(11-9-13)28(30)31/h1-11,16,20-23,27H,12H2
InChIKeyWJCGBVFAUWQBNP-UHFFFAOYSA-N
XLogP7.15
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The IUPAC name of 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 3120381) is 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.
What is the SMILES notation for 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The canonical SMILES for 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(C2Nc3c(I)cccc3C3C(Cl)C(Sc4ccccc4[N+](=O)[O-])CC23)cc1.
What is the InChIKey of 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
The InChIKey is WJCGBVFAUWQBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClIN3O4S/c25-22-20(34-19-7-2-1-6-18(19)29(32)33)12-16-21(22)15-4-3-5-17(26)24(15)27-23(16)13-8-10-14(11-9-13)28(30)31/h1-11,16,20-23,27H,12H2.
What are the key properties of 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?
1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 607.86 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-iodo-4-(4-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 3120381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).