8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione

C49H43F3N2O4 — CID 123539204

IUPAC8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(-c2ccc(N3C(=O)c4cc5cc(C(F)(F)F)cc(-c6c7c(cc8ccccc68)C(=O)N(C(C)(CC)CC)C7=O)c5cc4C3=O)cc2)cc1
InChIInChI=1S/C49H43F3N2O4/c1-7-47(5,8-2)32-19-15-28(16-20-32)29-17-21-34(22-18-29)53-43(55)38-25-31-23-33(49(50,51)52)26-37(36(31)27-39(38)44(53)56)41-35-14-12-11-13-30(35)24-40-42(41)46(58)54(45(40)57)48(6,9-3)10-4/h11-27H,7-10H2,1-6H3
InChIKeyOVPGKEQVRZLMEZ-UHFFFAOYSA-N
MW780.89 g/mol
LogP12.40
Rot. Bonds9

About 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione

8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione (PubChem CID 123539204) has the molecular formula C49H43F3N2O4 and a molecular weight of 780.89 g/mol. Its IUPAC name is 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione
PubChem CID123539204
Molecular FormulaC49H43F3N2O4
Molecular Weight780.89 g/mol
Exact Mass780.32
IUPAC Name8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(-c2ccc(N3C(=O)c4cc5cc(C(F)(F)F)cc(-c6c7c(cc8ccccc68)C(=O)N(C(C)(CC)CC)C7=O)c5cc4C3=O)cc2)cc1
InChIInChI=1S/C49H43F3N2O4/c1-7-47(5,8-2)32-19-15-28(16-20-32)29-17-21-34(22-18-29)53-43(55)38-25-31-23-33(49(50,51)52)26-37(36(31)27-39(38)44(53)56)41-35-14-12-11-13-30(35)24-40-42(41)46(58)54(45(40)57)48(6,9-3)10-4/h11-27H,7-10H2,1-6H3
InChIKeyOVPGKEQVRZLMEZ-UHFFFAOYSA-N
XLogP12.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione (CID 123539204) is 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione is CCC(C)(CC)c1ccc(-c2ccc(N3C(=O)c4cc5cc(C(F)(F)F)cc(-c6c7c(cc8ccccc68)C(=O)N(C(C)(CC)CC)C7=O)c5cc4C3=O)cc2)cc1.
What is the InChIKey of 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione?
The InChIKey is OVPGKEQVRZLMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43F3N2O4/c1-7-47(5,8-2)32-19-15-28(16-20-32)29-17-21-34(22-18-29)53-43(55)38-25-31-23-33(49(50,51)52)26-37(36(31)27-39(38)44(53)56)41-35-14-12-11-13-30(35)24-40-42(41)46(58)54(45(40)57)48(6,9-3)10-4/h11-27H,7-10H2,1-6H3.
What are the key properties of 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione?
8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione has a molecular weight of 780.89 g/mol, XLogP of 12.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-methylpentan-3-yl)-1,3-dioxobenzo[f]isoindol-4-yl]-2-[4-[4-(3-methylpentan-3-yl)phenyl]phenyl]-6-(trifluoromethyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 123539204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).