dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate

C32H24Br2N4O4 — CID 134869962

About dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate

dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate (PubChem CID 134869962) has the molecular formula C32H24Br2N4O4 and a molecular weight of 688.38 g/mol. Its IUPAC name is dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
• PubChem CID: 134869962
• Molecular Formula: C32H24Br2N4O4
• Molecular Weight: 688.38 g/mol
• Exact Mass: 686.02
• IUPAC Name: dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(Br)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(Br)cc1
• InChI: InChI=1S/C32H24Br2N4O4/c1-41-29(39)27-28(30(40)42-2)37(25-17-13-23(33)14-18-25)32(22-11-7-4-8-12-22)31(27,21-9-5-3-6-10-21)35-38(36-32)26-19-15-24(34)16-20-26/h3-20H,1-2H3/t31-,32+/m0/s1
• InChIKey: XHYYWUIXFUCGBP-AJQTZOPKSA-N
• XLogP: 7.48
• TPSA: 85.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.38
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?

The IUPAC name of dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate (CID 134869962) is dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate.

What is the SMILES notation for dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?

The canonical SMILES for dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(Br)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(Br)cc1.

What is the InChIKey of dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?

The InChIKey is XHYYWUIXFUCGBP-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H24Br2N4O4/c1-41-29(39)27-28(30(40)42-2)37(25-17-13-23(33)14-18-25)32(22-11-7-4-8-12-22)31(27,21-9-5-3-6-10-21)35-38(36-32)26-19-15-24(34)16-20-26/h3-20H,1-2H3/t31-,32+/m0/s1.

What are the key properties of dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?

dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate has a molecular weight of 688.38 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate is sourced from PubChem (CID 134869962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).