5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C104H74BF9N4O7P2S — CID 159192261

About 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 159192261) has the molecular formula C104H74BF9N4O7P2S and a molecular weight of 1767.57 g/mol. Its IUPAC name is 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 159192261
• Molecular Formula: C104H74BF9N4O7P2S
• Molecular Weight: 1767.57 g/mol
• Exact Mass: 1766.47
• IUPAC Name: 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)cc3)ccc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)ccc2c1
• InChI: InChI=1S/C47H31N2OP.C32H20F9O4PS.C25H23BN2O2/c50-51(38-11-3-1-4-12-38,39-13-5-2-6-14-39)40-27-25-35-29-34(23-24-36(35)30-40)32-19-21-33(22-20-32)37-26-28-42-43(31-37)41-15-7-9-17-45(41)49-46-18-10-8-16-44(46)48-47(42)49;33-29(34,31(37,38)39)30(35,36)32(40,41)47(43,44)45-25-16-13-21(14-17-25)22-11-12-24-20-28(18-15-23(24)19-22)46(42,26-7-3-1-4-8-26)27-9-5-2-6-10-27;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28/h1-31H;1-20H;5-15H,1-4H3
• InChIKey: KOFTZEIDTWROSR-UHFFFAOYSA-N
• XLogP: 24.29
• TPSA: 130.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.57
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 159192261) is 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)cc3)ccc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)ccc2c1.

What is the InChIKey of 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is KOFTZEIDTWROSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N2OP.C32H20F9O4PS.C25H23BN2O2/c50-51(38-11-3-1-4-12-38,39-13-5-2-6-14-39)40-27-25-35-29-34(23-24-36(35)30-40)32-19-21-33(22-20-32)37-26-28-42-43(31-37)41-15-7-9-17-45(41)49-46-18-10-8-16-44(46)48-47(42)49;33-29(34,31(37,38)39)30(35,36)32(40,41)47(43,44)45-25-16-13-21(14-17-25)22-11-12-24-20-28(18-15-23(24)19-22)46(42,26-7-3-1-4-8-26)27-9-5-2-6-10-27;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28/h1-31H;1-20H;5-15H,1-4H3.

What are the key properties of 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 1767.57 g/mol, XLogP of 24.29, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[4-(6-diphenylphosphorylnaphthalen-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 159192261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).