(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene

C22H16N6O8+2 — CID 101412719

IUPAC(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene
SMILESO=[N+]([O-])c1ccc([N+]2=C\C=C/C=C/[N+](c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C\C=C\C=C\2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N6O8/c29-25(30)17-7-9-19(21(15-17)27(33)34)23-11-3-1-4-12-24(14-6-2-5-13-23)20-10-8-18(26(31)32)16-22(20)28(35)36/h1-16H/q+2/b3-1-,4-1-,5-2+,6-2+,11-3+,12-4+,13-5-,14-6-,23-11-,23-13+,24-12-,24-14+
InChIKeyLODXJUISGPCOIY-SISGZBFXSA-N
MW492.40 g/mol
LogP4.60
Rot. Bonds6

About (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene

(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene (PubChem CID 101412719) has the molecular formula C22H16N6O8+2 and a molecular weight of 492.40 g/mol. Its IUPAC name is (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene
PubChem CID101412719
Molecular FormulaC22H16N6O8+2
Molecular Weight492.40 g/mol
Exact Mass492.10
IUPAC Name(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene
SMILESO=[N+]([O-])c1ccc([N+]2=C\C=C/C=C/[N+](c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C\C=C\C=C\2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H16N6O8/c29-25(30)17-7-9-19(21(15-17)27(33)34)23-11-3-1-4-12-24(14-6-2-5-13-23)20-10-8-18(26(31)32)16-22(20)28(35)36/h1-16H/q+2/b3-1-,4-1-,5-2+,6-2+,11-3+,12-4+,13-5-,14-6-,23-11-,23-13+,24-12-,24-14+
InChIKeyLODXJUISGPCOIY-SISGZBFXSA-N
XLogP4.60
TPSA178.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
2,4-dinitroaniline;sulfuric acid
CID 174852217
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene?
The IUPAC name of (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene (CID 101412719) is (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene is O=[N+]([O-])c1ccc([N+]2=C\C=C/C=C/[N+](c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C\C=C\C=C\2)c([N+](=O)[O-])c1.
What is the InChIKey of (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene?
The InChIKey is LODXJUISGPCOIY-SISGZBFXSA-N. The full InChI is InChI=1S/C22H16N6O8/c29-25(30)17-7-9-19(21(15-17)27(33)34)23-11-3-1-4-12-24(14-6-2-5-13-23)20-10-8-18(26(31)32)16-22(20)28(35)36/h1-16H/q+2/b3-1-,4-1-,5-2+,6-2+,11-3+,12-4+,13-5-,14-6-,23-11-,23-13+,24-12-,24-14+.
What are the key properties of (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene?
(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene has a molecular weight of 492.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 101412719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).