13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C104H74BF9N4O7P2S — CID 158625649

About 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 158625649) has the molecular formula C104H74BF9N4O7P2S and a molecular weight of 1767.57 g/mol. Its IUPAC name is 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 158625649
• Molecular Formula: C104H74BF9N4O7P2S
• Molecular Weight: 1767.57 g/mol
• Exact Mass: 1766.47
• IUPAC Name: 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
• SMILES: CC1(C)OB(c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)c2)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C47H31N2OP.C29H25BN2O2.C28H18F9O4PS/c50-51(37-15-3-1-4-16-37,38-17-5-2-6-18-38)39-26-22-32(23-27-39)34-13-11-14-35(30-34)36-25-28-41-45(31-36)49-44-21-10-9-20-43(44)48-47(49)42-29-24-33-12-7-8-19-40(33)46(41)42;1-28(2)29(3,4)34-30(33-28)19-14-16-21-25(17-19)32-24-12-8-7-11-23(24)31-27(32)22-15-13-18-9-5-6-10-20(18)26(21)22;29-25(30,27(33,34)35)26(31,32)28(36,37)43(39,40)41-21-9-7-8-20(18-21)19-14-16-24(17-15-19)42(38,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-31H;5-17H,1-4H3;1-18H
• InChIKey: HYOFPNJGOAXXEG-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 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 158625649) is 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is CC1(C)OB(c2ccc3c4c5ccccc5ccc4c4nc5ccccc5n4c3c2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(-c3ccc4c5c6ccccc6ccc5c5nc6ccccc6n5c4c3)c2)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1.

What is the InChIKey of 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is HYOFPNJGOAXXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N2OP.C29H25BN2O2.C28H18F9O4PS/c50-51(37-15-3-1-4-16-37,38-17-5-2-6-18-38)39-26-22-32(23-27-39)34-13-11-14-35(30-34)36-25-28-41-45(31-36)49-44-21-10-9-20-43(44)48-47(49)42-29-24-33-12-7-8-19-40(33)46(41)42;1-28(2)29(3,4)34-30(33-28)19-14-16-21-25(17-19)32-24-12-8-7-11-23(24)31-27(32)22-15-13-18-9-5-6-10-20(18)26(21)22;29-25(30,27(33,34)35)26(31,32)28(36,37)43(39,40)41-21-9-7-8-20(18-21)19-14-16-24(17-15-19)42(38,22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-31H;5-17H,1-4H3;1-18H.

What are the key properties of 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?

13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene 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 13-[3-(4-diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 158625649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).