4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride

C48H40Cl2N6O4 — CID 71494816

About 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride

4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride (PubChem CID 71494816) has the molecular formula C48H40Cl2N6O4 and a molecular weight of 835.79 g/mol. Its IUPAC name is 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride.

Molecular Properties

• Compound Name: 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride
• PubChem CID: 71494816
• Molecular Formula: C48H40Cl2N6O4
• Molecular Weight: 835.79 g/mol
• Exact Mass: 834.25
• IUPAC Name: 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride
• SMILES: O=C1C[n+]2cn(c3ccccc32)CCOc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCCn2c[n+](c3ccccc32)CC(=O)Nc2ccccc2N1.[Cl-].[Cl-]
• InChI: InChI=1S/C48H38N6O4.2ClH/c55-45-29-53-31-51(39-17-7-9-19-41(39)53)25-27-57-43-23-21-33-11-1-3-13-35(33)47(43)48-36-14-4-2-12-34(36)22-24-44(48)58-28-26-52-32-54(42-20-10-8-18-40(42)52)30-46(56)50-38-16-6-5-15-37(38)49-45;;/h1-24,31-32H,25-30H2;2*1H
• InChIKey: KJCWNFHTTVFTDZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	835.79
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
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 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride?

The IUPAC name of 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride (CID 71494816) is 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride.

What is the SMILES notation for 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride?

The canonical SMILES for 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride is O=C1C[n+]2cn(c3ccccc32)CCOc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCCn2c[n+](c3ccccc32)CC(=O)Nc2ccccc2N1.[Cl-].[Cl-].

What is the InChIKey of 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride?

The InChIKey is KJCWNFHTTVFTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N6O4.2ClH/c55-45-29-53-31-51(39-17-7-9-19-41(39)53)25-27-57-43-23-21-33-11-1-3-13-35(33)47(43)48-36-14-4-2-12-34(36)22-24-44(48)58-28-26-52-32-54(42-20-10-8-18-40(42)52)30-46(56)50-38-16-6-5-15-37(38)49-45;;/h1-24,31-32H,25-30H2;2*1H.

What are the key properties of 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride?

4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride has a molecular weight of 835.79 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,25-dioxa-1,28,38,45-tetraza-35,48-diazoniadecacyclo[46.6.1.128,35.05,14.08,13.015,24.016,21.029,34.039,44.049,54]hexapentaconta-5(14),6,8,10,12,15(24),16,18,20,22,29,31,33,35(56),39,41,43,48(55),49,51,53-henicosaene-37,46-dione dichloride is sourced from PubChem (CID 71494816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).