4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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

C96H70BF9N4O7P2S — CID 158990811

About 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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

4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 158990811) has the molecular formula C96H70BF9N4O7P2S and a molecular weight of 1667.45 g/mol. Its IUPAC name is 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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: 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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: 158990811
• Molecular Formula: C96H70BF9N4O7P2S
• Molecular Weight: 1667.45 g/mol
• Exact Mass: 1666.44
• IUPAC Name: 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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(c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)cc2)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C43H29N2OP.C28H18F9O4PS.C25H23BN2O2/c46-47(34-11-3-1-4-12-34,35-13-5-2-6-14-35)36-26-23-31(24-27-36)30-19-21-32(22-20-30)33-25-28-37-38-15-7-9-17-41(38)45-42-18-10-8-16-40(42)44-43(45)39(37)29-33;29-25(30,27(33,34)35)26(31,32)28(36,37)43(39,40)41-21-15-11-19(12-16-21)20-13-17-24(18-14-20)42(38,22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-24(2)25(3,4)30-26(29-24)16-13-14-17-18-9-5-7-11-21(18)28-22-12-8-6-10-20(22)27-23(28)19(17)15-16/h1-29H;1-18H;5-15H,1-4H3
• InChIKey: JQDGHNXYBWQFKO-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 130.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.45
LogP ≤ 5	21.99
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 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 158990811) is 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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(c2ccc3c4ccccc4n4c5ccccc5nc4c3c2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)cc2)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 JQDGHNXYBWQFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N2OP.C28H18F9O4PS.C25H23BN2O2/c46-47(34-11-3-1-4-12-34,35-13-5-2-6-14-35)36-26-23-31(24-27-36)30-19-21-32(22-20-30)33-25-28-37-38-15-7-9-17-41(38)45-42-18-10-8-16-40(42)44-43(45)39(37)29-33;29-25(30,27(33,34)35)26(31,32)28(36,37)43(39,40)41-21-15-11-19(12-16-21)20-13-17-24(18-14-20)42(38,22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-24(2)25(3,4)30-26(29-24)16-13-14-17-18-9-5-7-11-21(18)28-22-12-8-6-10-20(22)27-23(28)19(17)15-16/h1-29H;1-18H;5-15H,1-4H3.

What are the key properties of 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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?

4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 1667.45 g/mol, XLogP of 21.99, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-diphenylphosphorylphenyl)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-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;4-(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 158990811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).