(15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid

C32H22N8O12P4 — CID 11083497

About (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid

(15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid (PubChem CID 11083497) has the molecular formula C32H22N8O12P4 and a molecular weight of 834.47 g/mol. Its IUPAC name is (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid.

Molecular Properties

• Compound Name: (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid
• PubChem CID: 11083497
• Molecular Formula: C32H22N8O12P4
• Molecular Weight: 834.47 g/mol
• Exact Mass: 834.03
• IUPAC Name: (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid
• SMILES: O=P(O)(O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(P(=O)(O)O)ccc51)c1cc(P(=O)(O)O)ccc41)-c1cc(P(=O)(O)O)ccc1-3
• InChI: InChI=1S/C32H22N8O12P4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)(H2,33,34,35,36,37,38,39,40)
• InChIKey: DOKXLXVDSUTDFC-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 339.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.47
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid?

The IUPAC name of (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid (CID 11083497) is (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid.

What is the SMILES notation for (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid?

The canonical SMILES for (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid is O=P(O)(O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(P(=O)(O)O)ccc51)c1cc(P(=O)(O)O)ccc41)-c1cc(P(=O)(O)O)ccc1-3.

What is the InChIKey of (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid?

The InChIKey is DOKXLXVDSUTDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N8O12P4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)(H2,33,34,35,36,37,38,39,40).

What are the key properties of (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid?

(15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid has a molecular weight of 834.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (15,24,33-triphosphono-2,11,20,29,37,38,39,40-octazanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl)phosphonic acid is sourced from PubChem (CID 11083497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).