diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate

C24H16N10O12 — CID 5211636

IUPACdiethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OCC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H16N10O12/c1-3-45-23(35)19-17-21(29(27-19)13-7-5-11(31(37)38)9-15(13)33(41)42)26-22-18(25-17)20(24(36)46-4-2)28-30(22)14-8-6-12(32(39)40)10-16(14)34(43)44/h5-10H,3-4H2,1-2H3
InChIKeyPLJMDZTXMCMIBV-UHFFFAOYSA-N
MW636.45 g/mol
LogP3.14
Rot. Bonds10

About diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate

diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate (PubChem CID 5211636) has the molecular formula C24H16N10O12 and a molecular weight of 636.45 g/mol. Its IUPAC name is diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
PubChem CID5211636
Molecular FormulaC24H16N10O12
Molecular Weight636.45 g/mol
Exact Mass636.09
IUPAC Namediethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OCC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H16N10O12/c1-3-45-23(35)19-17-21(29(27-19)13-7-5-11(31(37)38)9-15(13)33(41)42)26-22-18(25-17)20(24(36)46-4-2)28-30(22)14-8-6-12(32(39)40)10-16(14)34(43)44/h5-10H,3-4H2,1-2H3
InChIKeyPLJMDZTXMCMIBV-UHFFFAOYSA-N
XLogP3.14
TPSA286.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate with MolForge

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Related Compounds

ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
CID 5050034
ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125451206
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 7-methyl-2-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134430636
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614

Frequently Asked Questions

What is the IUPAC name of diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate?
The IUPAC name of diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate (CID 5211636) is diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate.
What is the SMILES notation for diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate?
The canonical SMILES for diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OCC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate?
The InChIKey is PLJMDZTXMCMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N10O12/c1-3-45-23(35)19-17-21(29(27-19)13-7-5-11(31(37)38)9-15(13)33(41)42)26-22-18(25-17)20(24(36)46-4-2)28-30(22)14-8-6-12(32(39)40)10-16(14)34(43)44/h5-10H,3-4H2,1-2H3.
What are the key properties of diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate?
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate has a molecular weight of 636.45 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate is sourced from PubChem (CID 5211636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).