(4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate

C42H38F7N4O6P — CID 139543464

About (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate

(4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate (PubChem CID 139543464) has the molecular formula C42H38F7N4O6P and a molecular weight of 858.75 g/mol. Its IUPAC name is (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate.

Molecular Properties

• Compound Name: (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate
• PubChem CID: 139543464
• Molecular Formula: C42H38F7N4O6P
• Molecular Weight: 858.75 g/mol
• Exact Mass: 858.24
• IUPAC Name: (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate
• SMILES: CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2c1ccn2C(=O)OCc1ccc(OP(=O)(O)O)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C3(C)C
• InChI: InChI=1S/C42H38F7N4O6P/c1-6-24-8-7-9-28-32-19-39(4,43)36-30(16-17-52(36)37(54)58-22-23-10-14-27(15-11-23)59-60(55,56)57)40(32,5)35-29-21-51(38(2,3)34(29)50-53(35)33(24)28)20-25-12-13-26(41(44,45)46)18-31(25)42(47,48)49/h7-19H,6,20-22H2,1-5H3,(H2,55,56,57)
• InChIKey: AQZJZSGOZNDIDX-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 119.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.75
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
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 (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

The IUPAC name of (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate (CID 139543464) is (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate.

What is the SMILES notation for (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

The canonical SMILES for (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate is CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2c1ccn2C(=O)OCc1ccc(OP(=O)(O)O)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C3(C)C.

What is the InChIKey of (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

The InChIKey is AQZJZSGOZNDIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F7N4O6P/c1-6-24-8-7-9-28-32-19-39(4,43)36-30(16-17-52(36)37(54)58-22-23-10-14-27(15-11-23)59-60(55,56)57)40(32,5)35-29-21-51(38(2,3)34(29)50-53(35)33(24)28)20-25-12-13-26(41(44,45)46)18-31(25)42(47,48)49/h7-19H,6,20-22H2,1-5H3,(H2,55,56,57).

What are the key properties of (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

(4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate has a molecular weight of 858.75 g/mol, XLogP of 10.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phosphonooxyphenyl)methyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate is sourced from PubChem (CID 139543464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).