4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol

C19H12IN6O4S2+ — CID 135474820

IUPAC4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(S)cc3S)nn2-c2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H11IN6O4S2/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(31)10-18(15)32)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30/h1-10H,(H-,21,22,31,32)/p+1
InChIKeyHMHAZFHSQWTIQK-UHFFFAOYSA-O
MW579.38 g/mol
LogP4.21
Rot. Bonds5

About 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol

4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol (PubChem CID 135474820) has the molecular formula C19H12IN6O4S2+ and a molecular weight of 579.38 g/mol. Its IUPAC name is 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol.

Molecular Properties

Compound Name4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol
PubChem CID135474820
Molecular FormulaC19H12IN6O4S2+
Molecular Weight579.38 g/mol
Exact Mass578.94
IUPAC Name4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(S)cc3S)nn2-c2ccc(I)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H11IN6O4S2/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(31)10-18(15)32)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30/h1-10H,(H-,21,22,31,32)/p+1
InChIKeyHMHAZFHSQWTIQK-UHFFFAOYSA-O
XLogP4.21
TPSA120.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol?
The IUPAC name of 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol (CID 135474820) is 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol.
What is the SMILES notation for 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol?
The canonical SMILES for 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol is O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(S)cc3S)nn2-c2ccc(I)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol?
The InChIKey is HMHAZFHSQWTIQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11IN6O4S2/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(31)10-18(15)32)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30/h1-10H,(H-,21,22,31,32)/p+1.
What are the key properties of 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol?
4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol has a molecular weight of 579.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol is sourced from PubChem (CID 135474820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).