CASPc

C₃₂H₂₀AlClN₈O₁₂S₄-4 — CID 156614097

About CASPc

CASPc (PubChem CID 156614097) has the molecular formula C₃₂H₂₀AlClN₈O₁₂S₄-4 and a molecular weight of 899.26 g/mol. Its IUPAC name is aluminum;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite.

Molecular Properties

• Compound Name: CASPc
• PubChem CID: 156614097
• Molecular Formula: C₃₂H₂₀AlClN₈O₁₂S₄-4
• Molecular Weight: 899.26 g/mol
• Exact Mass: 897.96
• IUPAC Name: aluminum;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite
• SMILES: O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].[Al+3].[Cl-].[H+].[H+].[H+].[H+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.Al.ClH.4H2O3S/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;4*1-4(2)3/h1-16H;;1H;4*(H2,1,2,3)/q-2;+3;;;;;/p-5
• InChIKey: BKNATIRENABORL-UHFFFAOYSA-I
• XLogP: -0.82
• TPSA: 358.30 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.26
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CASPc?

The IUPAC name of CASPc (CID 156614097) is aluminum;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;hydron;chloride;tetrasulfite.

What is the SMILES notation for CASPc?

The canonical SMILES for CASPc is O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].[Al+3].[Cl-].[H+].[H+].[H+].[H+].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of CASPc?

The InChIKey is BKNATIRENABORL-UHFFFAOYSA-I. The full InChI is InChI=1S/C32H16N8.Al.ClH.4H2O3S/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;4*1-4(2)3/h1-16H;;1H;4*(H2,1,2,3)/q-2;+3;;;;;/p-5.

What are the key properties of CASPc?

CASPc has a molecular weight of 899.26 g/mol, XLogP of -0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CASPc is sourced from PubChem (CID 156614097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156614097 — identifiers, structure, computed properties (public domain)

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