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

C31H22F6I2N2O4 — CID 139322012

IUPAC6-[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
SMILESCC(C)(I)c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)n(C(C)(C)I)c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H22F6I2N2O4/c1-27(2,38)15-5-7-16(8-6-15)29(30(32,33)34,31(35,36)37)17-9-11-18(12-10-17)40-23(42)19-13-21-22(14-20(19)24(40)43)26(45)41(25(21)44)28(3,4)39/h5-14H,1-4H3
InChIKeyJDVRUCKCYIZGOW-UHFFFAOYSA-N
MW854.32 g/mol
LogP7.11
Rot. Bonds5

About 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

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 (PubChem CID 139322012) has the molecular formula C31H22F6I2N2O4 and a molecular weight of 854.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID139322012
Molecular FormulaC31H22F6I2N2O4
Molecular Weight854.32 g/mol
Exact Mass853.96
IUPAC Name6-[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
SMILESCC(C)(I)c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)n(C(C)(C)I)c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H22F6I2N2O4/c1-27(2,38)15-5-7-16(8-6-15)29(30(32,33)34,31(35,36)37)17-9-11-18(12-10-17)40-23(42)19-13-21-22(14-20(19)24(40)43)26(45)41(25(21)44)28(3,4)39/h5-14H,1-4H3
InChIKeyJDVRUCKCYIZGOW-UHFFFAOYSA-N
XLogP7.11
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.32
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(I)c1ccc(C(c2ccc(-n3c(=O)c4cc5c(=O)n(C(C)(C)I)c(=O)c5cc4c3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is JDVRUCKCYIZGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6I2N2O4/c1-27(2,38)15-5-7-16(8-6-15)29(30(32,33)34,31(35,36)37)17-9-11-18(12-10-17)40-23(42)19-13-21-22(14-20(19)24(40)43)26(45)41(25(21)44)28(3,4)39/h5-14H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 854.32 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139322012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).