dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate

C24H22N6O8 — CID 15636601

IUPACdimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C23CCCCC2([N-][N+](c2ccc([N+](=O)[O-])cc2)=N3)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N6O8/c1-37-21(31)19-20(22(32)38-2)27(15-5-9-17(10-6-15)29(33)34)24-14-4-3-13-23(19,24)25-28(26-24)16-7-11-18(12-8-16)30(35)36/h5-12H,3-4,13-14H2,1-2H3
InChIKeyDZERKNCEKMONKS-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.03
Rot. Bonds6

About dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate

dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate (PubChem CID 15636601) has the molecular formula C24H22N6O8 and a molecular weight of 522.47 g/mol. Its IUPAC name is dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
PubChem CID15636601
Molecular FormulaC24H22N6O8
Molecular Weight522.47 g/mol
Exact Mass522.15
IUPAC Namedimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C23CCCCC2([N-][N+](c2ccc([N+](=O)[O-])cc2)=N3)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N6O8/c1-37-21(31)19-20(22(32)38-2)27(15-5-9-17(10-6-15)29(33)34)24-14-4-3-13-23(19,24)25-28(26-24)16-7-11-18(12-8-16)30(35)36/h5-12H,3-4,13-14H2,1-2H3
InChIKeyDZERKNCEKMONKS-UHFFFAOYSA-N
XLogP4.03
TPSA171.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 11027831
dimethyl (1S,5S)-3,6-bis(4-nitrophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 134869596
methyl (1S,5S)-3,6-bis(4-nitrophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 11843595
methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate
CID 11843596
Dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 15636599
Dimethyl 8,10-bis(4-methylphenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 21784343
Dimethyl 8,10-diphenyl-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 21784344
dimethyl (3aS,6aS)-3a,6a-bis(4-nitrophenyl)-2,4-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628860
dimethyl (3aS,6aS)-2,4-bis(4-nitrophenyl)-3a,6a-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628864

Frequently Asked Questions

What is the IUPAC name of dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
The IUPAC name of dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate (CID 15636601) is dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
The canonical SMILES for dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate is COC(=O)C1=C(C(=O)OC)C23CCCCC2([N-][N+](c2ccc([N+](=O)[O-])cc2)=N3)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
The InChIKey is DZERKNCEKMONKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O8/c1-37-21(31)19-20(22(32)38-2)27(15-5-9-17(10-6-15)29(33)34)24-14-4-3-13-23(19,24)25-28(26-24)16-7-11-18(12-8-16)30(35)36/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate has a molecular weight of 522.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate is sourced from PubChem (CID 15636601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).