bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

C136H136ClF12N12O18P3 — CID 159029608

About bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 159029608) has the molecular formula C136H136ClF12N12O18P3 and a molecular weight of 2583.00 g/mol. Its IUPAC name is bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• PubChem CID: 159029608
• Molecular Formula: C136H136ClF12N12O18P3
• Molecular Weight: 2583.00 g/mol
• Exact Mass: 2580.88
• IUPAC Name: bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOP(=O)(O)O)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.O=C(Cl)OCOP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C50H49F4N4O6P.C36H37F4N4O6P.C34H34F4N4.C16H16ClO6P/c1-6-36-19-14-20-37(7-2)44(36)58-45(42-29-56(49(4,5)47(42)55-58)28-38-21-22-39(27-33(38)3)50(52,53)54)40-23-24-43(51)46-41(40)25-26-57(46)48(59)61-32-64-65(60,62-30-34-15-10-8-11-16-34)63-31-35-17-12-9-13-18-35;1-6-22-9-8-10-23(7-2)30(22)44-31(26-13-14-29(37)32-27(26)15-16-43(32)34(45)49-20-50-51(46,47)48)28-19-42(35(4,5)33(28)41-44)18-24-11-12-25(17-21(24)3)36(38,39)40;1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-28(35)29-25(26)15-16-39-29)27-19-41(33(4,5)32(27)40-42)18-23-11-12-24(17-20(23)3)34(36,37)38;17-16(18)20-13-23-24(19,21-11-14-7-3-1-4-8-14)22-12-15-9-5-2-6-10-15/h8-27H,6-7,28-32H2,1-5H3;8-17H,6-7,18-20H2,1-5H3,(H2,46,47,48);8-17,39H,6-7,18-19H2,1-5H3;1-10H,11-13H2
• InChIKey: JUSDXIVUHAZEJT-UHFFFAOYSA-N
• XLogP: 34.96
• TPSA: 324.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2583.00
LogP ≤ 5	34.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 159029608) is bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

What is the SMILES notation for bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The canonical SMILES for bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOP(=O)(O)O)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.O=C(Cl)OCOP(=O)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

The InChIKey is JUSDXIVUHAZEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49F4N4O6P.C36H37F4N4O6P.C34H34F4N4.C16H16ClO6P/c1-6-36-19-14-20-37(7-2)44(36)58-45(42-29-56(49(4,5)47(42)55-58)28-38-21-22-39(27-33(38)3)50(52,53)54)40-23-24-43(51)46-41(40)25-26-57(46)48(59)61-32-64-65(60,62-30-34-15-10-8-11-16-34)63-31-35-17-12-9-13-18-35;1-6-22-9-8-10-23(7-2)30(22)44-31(26-13-14-29(37)32-27(26)15-16-43(32)34(45)49-20-50-51(46,47)48)28-19-42(35(4,5)33(28)41-44)18-24-11-12-25(17-21(24)3)36(38,39)40;1-6-21-9-8-10-22(7-2)30(21)42-31(26-13-14-28(35)29-25(26)15-16-39-29)27-19-41(33(4,5)32(27)40-42)18-23-11-12-24(17-20(23)3)34(36,37)38;17-16(18)20-13-23-24(19,21-11-14-7-3-1-4-8-14)22-12-15-9-5-2-6-10-15/h8-27H,6-7,28-32H2,1-5H3;8-17H,6-7,18-20H2,1-5H3,(H2,46,47,48);8-17,39H,6-7,18-19H2,1-5H3;1-10H,11-13H2.

What are the key properties of bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?

bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 2583.00 g/mol, XLogP of 34.96, 39 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis(phenylmethoxy)phosphoryloxymethyl carbonochloridate;bis(phenylmethoxy)phosphoryloxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole;phosphonooxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 159029608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).