ethyl (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

C31H24N6O6 — CID 11843594

IUPACethyl (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
SMILESCCOC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc([N+](=O)[O-])cc3)=N[C@@]12c1ccccc1
InChIInChI=1S/C31H24N6O6/c1-2-43-29(38)28-21-34(24-13-17-26(18-14-24)36(39)40)31(23-11-7-4-8-12-23)30(28,22-9-5-3-6-10-22)32-35(33-31)25-15-19-27(20-16-25)37(41)42/h3-21H,2H2,1H3/t30-,31+/m0/s1
InChIKeyBOVKHNIXJOFQIG-IOWSJCHKSA-N
MW576.57 g/mol
LogP6.62
Rot. Bonds8

About ethyl (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

ethyl (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 (PubChem CID 11843594) has the molecular formula C31H24N6O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is ethyl (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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11843594
Molecular FormulaC31H24N6O6
Molecular Weight576.57 g/mol
Exact Mass576.18
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc([N+](=O)[O-])cc3)=N[C@@]12c1ccccc1
InChIInChI=1S/C31H24N6O6/c1-2-43-29(38)28-21-34(24-13-17-26(18-14-24)36(39)40)31(23-11-7-4-8-12-23)30(28,22-9-5-3-6-10-22)32-35(33-31)25-15-19-27(20-16-25)37(41)42/h3-21H,2H2,1H3/t30-,31+/m0/s1
InChIKeyBOVKHNIXJOFQIG-IOWSJCHKSA-N
XLogP6.62
TPSA145.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.62
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'}

Analyze ethyl (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 with MolForge

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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
ethyl (3aS,6R,6aR)-3a,6a-bis(4-nitrophenyl)-2,4-diphenyl-5,6-dihydro-1H-pyrrolo[2,3-d]triazol-2-ium-6-carboxylate
CID 101628852
ethyl (3aS,6R,6aR)-2,4-bis(4-nitrophenyl)-3a,6a-diphenyl-5,6-dihydro-1H-pyrrolo[2,3-d]triazol-2-ium-6-carboxylate
CID 101628856
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
methyl (1S,5S)-3,6-bis(4-chlorophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 177396380
methyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 177417556
methyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 177419684
ethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 177442997

Frequently Asked Questions

What is the IUPAC name of ethyl (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?
The IUPAC name of ethyl (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 11843594) is ethyl (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.
What is the SMILES notation for ethyl (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?
The canonical SMILES for ethyl (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 is CCOC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc([N+](=O)[O-])cc3)=N[C@@]12c1ccccc1.
What is the InChIKey of ethyl (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?
The InChIKey is BOVKHNIXJOFQIG-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H24N6O6/c1-2-43-29(38)28-21-34(24-13-17-26(18-14-24)36(39)40)31(23-11-7-4-8-12-23)30(28,22-9-5-3-6-10-22)32-35(33-31)25-15-19-27(20-16-25)37(41)42/h3-21H,2H2,1H3/t30-,31+/m0/s1.
What are the key properties of ethyl (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?
ethyl (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 has a molecular weight of 576.57 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 is sourced from PubChem (CID 11843594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).