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

C56H50F7N4O6P — CID 139533195

IUPAC[2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)Oc1ccccc1COP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C56H50F7N4O6P/c1-5-38-21-15-22-39(6-2)49(38)67-50(45-32-65(54(3,4)52(45)64-67)31-40-24-25-42(55(58,59)60)30-46(40)56(61,62)63)43-26-27-47(57)51-44(43)28-29-66(51)53(68)73-48-23-14-13-20-41(48)35-72-74(69,70-33-36-16-9-7-10-17-36)71-34-37-18-11-8-12-19-37/h7-30H,5-6,31-35H2,1-4H3
InChIKeyXOLLFIOXPWZRCP-UHFFFAOYSA-N
MW1039.00 g/mol
LogP15.15
Rot. Bonds16

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

[2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 139533195) has the molecular formula C56H50F7N4O6P and a molecular weight of 1039.00 g/mol. Its IUPAC name is [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

Compound Name[2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
PubChem CID139533195
Molecular FormulaC56H50F7N4O6P
Molecular Weight1039.00 g/mol
Exact Mass1038.34
IUPAC Name[2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)Oc1ccccc1COP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C56H50F7N4O6P/c1-5-38-21-15-22-39(6-2)49(38)67-50(45-32-65(54(3,4)52(45)64-67)31-40-24-25-42(55(58,59)60)30-46(40)56(61,62)63)43-26-27-47(57)51-44(43)28-29-66(51)53(68)73-48-23-14-13-20-41(48)35-72-74(69,70-33-36-16-9-7-10-17-36)71-34-37-18-11-8-12-19-37/h7-30H,5-6,31-35H2,1-4H3
InChIKeyXOLLFIOXPWZRCP-UHFFFAOYSA-N
XLogP15.15
TPSA97.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.00
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The IUPAC name of [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 139533195) is [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.
What is the SMILES notation for [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The canonical SMILES for [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)Oc1ccccc1COP(=O)(OCc1ccccc1)OCc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The InChIKey is XOLLFIOXPWZRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50F7N4O6P/c1-5-38-21-15-22-39(6-2)49(38)67-50(45-32-65(54(3,4)52(45)64-67)31-40-24-25-42(55(58,59)60)30-46(40)56(61,62)63)43-26-27-47(57)51-44(43)28-29-66(51)53(68)73-48-23-14-13-20-41(48)35-72-74(69,70-33-36-16-9-7-10-17-36)71-34-37-18-11-8-12-19-37/h7-30H,5-6,31-35H2,1-4H3.
What are the key properties of [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
[2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 1039.00 g/mol, XLogP of 15.15, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(phenylmethoxy)phosphoryloxymethyl]phenyl] 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 139533195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).