2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane

C31H26F6N2O4 — CID 144775356

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane
SMILESCC(C)c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)[nH]c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.CCC
InChIInChI=1S/C28H18F6N2O4.C3H8/c1-13(2)14-3-5-15(6-4-14)26(27(29,30)31,28(32,33)34)16-7-9-17(10-8-16)36-24(39)20-11-18-19(12-21(20)25(36)40)23(38)35-22(18)37;1-3-2/h3-13H,1-2H3,(H,35,37,38);3H2,1-2H3
InChIKeyDPMCHRJQJLPMGI-UHFFFAOYSA-N
MW604.55 g/mol
LogP6.38
Rot. Bonds4

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane (PubChem CID 144775356) has the molecular formula C31H26F6N2O4 and a molecular weight of 604.55 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane
PubChem CID144775356
Molecular FormulaC31H26F6N2O4
Molecular Weight604.55 g/mol
Exact Mass604.18
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane
SMILESCC(C)c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)[nH]c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.CCC
InChIInChI=1S/C28H18F6N2O4.C3H8/c1-13(2)14-3-5-15(6-4-14)26(27(29,30)31,28(32,33)34)16-7-9-17(10-8-16)36-24(39)20-11-18-19(12-21(20)25(36)40)23(38)35-22(18)37;1-3-2/h3-13H,1-2H3,(H,35,37,38);3H2,1-2H3
InChIKeyDPMCHRJQJLPMGI-UHFFFAOYSA-N
XLogP6.38
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane with MolForge

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Related Compounds

6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]-2-(2-iodopropan-2-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 139322012
2-[4-[4-(2-aminopropan-2-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 139420991
4-(4-propan-2-ylphenyl)-1,2,4-triazolidine-3,5-dione
CID 125492272
2,6-bis(4-chlorophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634870
3,10-ditert-butyl-5,12-bis(4-propan-2-ylphenyl)quinolino[2,3-b]acridine-7,14-dione
CID 168823353
2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101172911
2,6-bis(4-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634046
6-methyl-2-[4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 140966690
3,10-di(propan-2-yl)-5,12-bis(4-propan-2-ylphenyl)quinolino[2,3-b]acridine-7,14-dione
CID 168823245
3-(4-propan-2-ylphenyl)-2H-phthalazine-1,4-dione
CID 21106573
N-ethyl-2,2-difluoro-2-(4-propan-2-ylphenyl)ethanamine
CID 83108104
2-ethyl-4-methoxy-7-propan-2-ylisoquinolin-1-one
CID 178177819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane (CID 144775356) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane is CC(C)c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)[nH]c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.CCC.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane?
The InChIKey is DPMCHRJQJLPMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O4.C3H8/c1-13(2)14-3-5-15(6-4-14)26(27(29,30)31,28(32,33)34)16-7-9-17(10-8-16)36-24(39)20-11-18-19(12-21(20)25(36)40)23(38)35-22(18)37;1-3-2/h3-13H,1-2H3,(H,35,37,38);3H2,1-2H3.
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane?
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane has a molecular weight of 604.55 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylphenyl)propan-2-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;propane is sourced from PubChem (CID 144775356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).