6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane

C100H86O8P8 — CID 159985686

About 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane

6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane (PubChem CID 159985686) has the molecular formula C100H86O8P8 and a molecular weight of 1664.58 g/mol. Its IUPAC name is 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane.

Molecular Properties

• Compound Name: 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane
• PubChem CID: 159985686
• Molecular Formula: C100H86O8P8
• Molecular Weight: 1664.58 g/mol
• Exact Mass: 1663.43
• IUPAC Name: 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane
• SMILES: CCC.CCC.CCC.O=P1(c2ccccc2)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.O=P1(c2ccccc2)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.O=P1(c2ccccc2)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.[2H]CP1(=O)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1
• InChI: InChI=1S/3C24H16O2P2.C19H14O2P2.3C3H8/c3*25-27(17-9-3-1-4-10-17)19-13-7-15-21-23(19)24-20(27)14-8-16-22(24)28(21,26)18-11-5-2-6-12-18;1-22(20)14-9-5-11-16-18(14)19-15(22)10-6-12-17(19)23(16,21)13-7-3-2-4-8-13;3*1-3-2/h3*1-16H;2-12H,1H3;3*3H2,1-2H3/i;;;1D
• InChIKey: OGHPYKVEDQCQKF-ZISLHFOPSA-N
• XLogP: 16.59
• TPSA: 136.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1664.58
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane?

The IUPAC name of 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane (CID 159985686) is 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane.

What is the SMILES notation for 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane?

The canonical SMILES for 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane is CCC.CCC.CCC.O=P1(c2ccccc2)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.O=P1(c2ccccc2)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.O=P1(c2ccccc2)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.[2H]CP1(=O)c2cccc3c2-c2c1cccc2P3(=O)c1ccccc1.

What is the InChIKey of 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane?

The InChIKey is OGHPYKVEDQCQKF-ZISLHFOPSA-N. The full InChI is InChI=1S/3C24H16O2P2.C19H14O2P2.3C3H8/c3*25-27(17-9-3-1-4-10-17)19-13-7-15-21-23(19)24-20(27)14-8-16-22(24)28(21,26)18-11-5-2-6-12-18;1-22(20)14-9-5-11-16-18(14)19-15(22)10-6-12-17(19)23(16,21)13-7-3-2-4-8-13;3*1-3-2/h3*1-16H;2-12H,1H3;3*3H2,1-2H3/i;;;1D;;;.

What are the key properties of 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane?

6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane has a molecular weight of 1664.58 g/mol, XLogP of 16.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(deuteriomethyl)-14-phenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene 6,14-dioxide;tris(6,14-diphenyl-6λ5,14λ5-diphosphatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 6,14-dioxide);propane is sourced from PubChem (CID 159985686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).