(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid

C79H66F5IN10O5P2 — CID 157498849

About (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid

(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid (PubChem CID 157498849) has the molecular formula C79H66F5IN10O5P2 and a molecular weight of 1519.30 g/mol. Its IUPAC name is (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 157498849
• Molecular Formula: C79H66F5IN10O5P2
• Molecular Weight: 1519.30 g/mol
• Exact Mass: 1518.37
• IUPAC Name: (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid
• SMILES: C1COCCN1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCOCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H32OP2.C19H16FN5O.C15H8FIN4.C4H9NO.C2HF3O2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;20-14-10-23-19-17(18(14)25-4-6-26-7-5-25)13-8-15(22-11-16(13)24-19)12-2-1-3-21-9-12;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-3-6-4-2-5-1;3-2(4,5)1(6)7/h3-28H,1-2H3;1-3,8-11H,4-7H2,(H,23,24);1-7H,(H,20,21);5H,1-4H2;(H,6,7)
• InChIKey: BOOUYSYXXOUATN-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 189.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.30
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid (CID 157498849) is (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid is C1COCCN1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1N1CCOCC1.O=C(O)C(F)(F)F.

What is the InChIKey of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid?

The InChIKey is BOOUYSYXXOUATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32OP2.C19H16FN5O.C15H8FIN4.C4H9NO.C2HF3O2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;20-14-10-23-19-17(18(14)25-4-6-26-7-5-25)13-8-15(22-11-16(13)24-19)12-2-1-3-21-9-12;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-3-6-4-2-5-1;3-2(4,5)1(6)7/h3-28H,1-2H3;1-3,8-11H,4-7H2,(H,23,24);1-7H,(H,20,21);5H,1-4H2;(H,6,7).

What are the key properties of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid?

(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 1519.30 g/mol, XLogP of 14.94, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)morpholine;morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157498849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).