5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene

C52H56N2O14P2 — CID 15505981

About 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene

5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene (PubChem CID 15505981) has the molecular formula C52H56N2O14P2 and a molecular weight of 994.97 g/mol. Its IUPAC name is 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene.

Molecular Properties

• Compound Name: 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene
• PubChem CID: 15505981
• Molecular Formula: C52H56N2O14P2
• Molecular Weight: 994.97 g/mol
• Exact Mass: 994.32
• IUPAC Name: 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene
• SMILES: COP(=O)(Cc1cc2ccc1OCc1cc(cc([N+](=O)[O-])c1)COc1ccc(cc1)C(C)(C)c1ccc(cc1)OCc1cc(cc([N+](=O)[O-])c1)COc1ccc(cc1CP(=O)(OC)OC)C2(C)C)OC
• InChI: InChI=1S/C52H56N2O14P2/c1-51(2)41-9-15-47(16-10-41)65-29-35-21-37(25-45(23-35)53(55)56)31-67-49-19-13-43(27-39(49)33-69(59,61-5)62-6)52(3,4)44-14-20-50(40(28-44)34-70(60,63-7)64-8)68-32-38-22-36(24-46(26-38)54(57)58)30-66-48-17-11-42(51)12-18-48/h9-28H,29-34H2,1-8H3
• InChIKey: PEVJFZXMKSRMAE-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 194.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.97
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene?

The IUPAC name of 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene (CID 15505981) is 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene.

What is the SMILES notation for 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene?

The canonical SMILES for 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene is COP(=O)(Cc1cc2ccc1OCc1cc(cc([N+](=O)[O-])c1)COc1ccc(cc1)C(C)(C)c1ccc(cc1)OCc1cc(cc([N+](=O)[O-])c1)COc1ccc(cc1CP(=O)(OC)OC)C2(C)C)OC.

What is the InChIKey of 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene?

The InChIKey is PEVJFZXMKSRMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N2O14P2/c1-51(2)41-9-15-47(16-10-41)65-29-35-21-37(25-45(23-35)53(55)56)31-67-49-19-13-43(27-39(49)33-69(59,61-5)62-6)52(3,4)44-14-20-50(40(28-44)34-70(60,63-7)64-8)68-32-38-22-36(24-46(26-38)54(57)58)30-66-48-17-11-42(51)12-18-48/h9-28H,29-34H2,1-8H3.

What are the key properties of 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene?

5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene has a molecular weight of 994.97 g/mol, XLogP of 12.76, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,35-bis(dimethoxyphosphorylmethyl)-2,2,20,20-tetramethyl-11,29-dinitro-7,15,25,33-tetraoxaheptacyclo[32.2.2.23,6.216,19.221,24.19,13.127,31]hexatetraconta-1(36),3,5,9,11,13(44),16(43),17,19(42),21,23,27(39),28,30,34,37,40,45-octadecaene is sourced from PubChem (CID 15505981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).