2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)

C42H60N6O18P6 — CID 139057606

About 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)

2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium) (PubChem CID 139057606) has the molecular formula C42H60N6O18P6 and a molecular weight of 1122.81 g/mol. Its IUPAC name is 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium).

Molecular Properties

• Compound Name: 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)
• PubChem CID: 139057606
• Molecular Formula: C42H60N6O18P6
• Molecular Weight: 1122.81 g/mol
• Exact Mass: 1122.24
• IUPAC Name: 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)
• SMILES: Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1
• InChI: InChI=1S/6C7H9N.H6O18P6/c6*1-6-3-2-4-7(8)5-6;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h6*2-5H,8H2,1H3;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)
• InChIKey: YJQMGYJAJRKBCM-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 462.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.81
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)?

The IUPAC name of 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium) (CID 139057606) is 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium).

What is the SMILES notation for 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)?

The canonical SMILES for 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium) is Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.Cc1cccc([NH3+])c1.O=P1([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.

What is the InChIKey of 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)?

The InChIKey is YJQMGYJAJRKBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H9N.H6O18P6/c6*1-6-3-2-4-7(8)5-6;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h6*2-5H,8H2,1H3;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium)?

2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium) has a molecular weight of 1122.81 g/mol, XLogP of 2.12, 0 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide;hexakis((3-methylphenyl)azanium) is sourced from PubChem (CID 139057606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).