6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C44H23F9N2O4 — CID 58330924

IUPAC6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Cn2c(=O)c3c(C#Cc4ccc(C(F)(F)F)cc4)c4c(=O)n(Cc5ccc(C(F)(F)F)cc5)c(=O)c4c(C#Cc4ccc(C(F)(F)F)cc4)c3c2=O)cc1
InChIInChI=1S/C44H23F9N2O4/c1-24-2-4-27(5-3-24)22-54-38(56)34-32(20-12-25-6-14-29(15-7-25)42(45,46)47)36-37(41(59)55(40(36)58)23-28-10-18-31(19-11-28)44(51,52)53)33(35(34)39(54)57)21-13-26-8-16-30(17-9-26)43(48,49)50/h2-11,14-19H,22-23H2,1H3
InChIKeyRUWZPHNAWGISJD-UHFFFAOYSA-N
MW814.66 g/mol
LogP8.17
Rot. Bonds4

About 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58330924) has the molecular formula C44H23F9N2O4 and a molecular weight of 814.66 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58330924
Molecular FormulaC44H23F9N2O4
Molecular Weight814.66 g/mol
Exact Mass814.15
IUPAC Name6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Cn2c(=O)c3c(C#Cc4ccc(C(F)(F)F)cc4)c4c(=O)n(Cc5ccc(C(F)(F)F)cc5)c(=O)c4c(C#Cc4ccc(C(F)(F)F)cc4)c3c2=O)cc1
InChIInChI=1S/C44H23F9N2O4/c1-24-2-4-27(5-3-24)22-54-38(56)34-32(20-12-25-6-14-29(15-7-25)42(45,46)47)36-37(41(59)55(40(36)58)23-28-10-18-31(19-11-28)44(51,52)53)33(35(34)39(54)57)21-13-26-8-16-30(17-9-26)43(48,49)50/h2-11,14-19H,22-23H2,1H3
InChIKeyRUWZPHNAWGISJD-UHFFFAOYSA-N
XLogP8.17
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58330924) is 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Cn2c(=O)c3c(C#Cc4ccc(C(F)(F)F)cc4)c4c(=O)n(Cc5ccc(C(F)(F)F)cc5)c(=O)c4c(C#Cc4ccc(C(F)(F)F)cc4)c3c2=O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is RUWZPHNAWGISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23F9N2O4/c1-24-2-4-27(5-3-24)22-54-38(56)34-32(20-12-25-6-14-29(15-7-25)42(45,46)47)36-37(41(59)55(40(36)58)23-28-10-18-31(19-11-28)44(51,52)53)33(35(34)39(54)57)21-13-26-8-16-30(17-9-26)43(48,49)50/h2-11,14-19H,22-23H2,1H3.
What are the key properties of 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 814.66 g/mol, XLogP of 8.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58330924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).