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

C30H22N6O6 — CID 11843595

About 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

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 (PubChem CID 11843595) has the molecular formula C30H22N6O6 and a molecular weight of 562.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11843595
• Molecular Formula: C30H22N6O6
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.16
• IUPAC Name: 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
• SMILES: COC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@@]2(c3ccccc3)[N-][N+](c3ccc([N+](=O)[O-])cc3)=N[C@@]12c1ccccc1
• InChI: InChI=1S/C30H22N6O6/c1-42-28(37)27-20-33(23-12-16-25(17-13-23)35(38)39)30(22-10-6-3-7-11-22)29(27,21-8-4-2-5-9-21)31-34(32-30)24-14-18-26(19-15-24)36(40)41/h2-20H,1H3/t29-,30+/m0/s1
• InChIKey: MUJVGOZBXPNRAG-XZWHSSHBSA-N
• XLogP: 6.23
• TPSA: 145.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=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 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?

The InChIKey is MUJVGOZBXPNRAG-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H22N6O6/c1-42-28(37)27-20-33(23-12-16-25(17-13-23)35(38)39)30(22-10-6-3-7-11-22)29(27,21-8-4-2-5-9-21)31-34(32-30)24-14-18-26(19-15-24)36(40)41/h2-20H,1H3/t29-,30+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 562.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).