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

C44H26F6N2O4 — CID 58330922

IUPAC2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]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)cc5)c(=O)c4c(C#Cc4ccc(C(F)(F)F)cc4)c3c2=O)cc1
InChIInChI=1S/C44H26F6N2O4/c1-25-3-7-29(8-4-25)23-51-39(53)35-33(21-15-27-11-17-31(18-12-27)43(45,46)47)37-38(42(56)52(41(37)55)24-30-9-5-26(2)6-10-30)34(36(35)40(51)54)22-16-28-13-19-32(20-14-28)44(48,49)50/h3-14,17-20H,23-24H2,1-2H3
InChIKeyAQINMGWIUKAPDB-UHFFFAOYSA-N
MW760.69 g/mol
LogP7.46
Rot. Bonds4

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

2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 58330922) has the molecular formula C44H26F6N2O4 and a molecular weight of 760.69 g/mol. Its IUPAC name is 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID58330922
Molecular FormulaC44H26F6N2O4
Molecular Weight760.69 g/mol
Exact Mass760.18
IUPAC Name2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]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)cc5)c(=O)c4c(C#Cc4ccc(C(F)(F)F)cc4)c3c2=O)cc1
InChIInChI=1S/C44H26F6N2O4/c1-25-3-7-29(8-4-25)23-51-39(53)35-33(21-15-27-11-17-31(18-12-27)43(45,46)47)37-38(42(56)52(41(37)55)24-30-9-5-26(2)6-10-30)34(36(35)40(51)54)22-16-28-13-19-32(20-14-28)44(48,49)50/h3-14,17-20H,23-24H2,1-2H3
InChIKeyAQINMGWIUKAPDB-UHFFFAOYSA-N
XLogP7.46
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.69
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 58330922) is 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]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)cc5)c(=O)c4c(C#Cc4ccc(C(F)(F)F)cc4)c3c2=O)cc1.
What is the InChIKey of 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is AQINMGWIUKAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F6N2O4/c1-25-3-7-29(8-4-25)23-51-39(53)35-33(21-15-27-11-17-31(18-12-27)43(45,46)47)37-38(42(56)52(41(37)55)24-30-9-5-26(2)6-10-30)34(36(35)40(51)54)22-16-28-13-19-32(20-14-28)44(48,49)50/h3-14,17-20H,23-24H2,1-2H3.
What are the key properties of 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 760.69 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-methylphenyl)methyl]-4,8-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 58330922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).