7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one

C37H20F12N2O — CID 134241711

IUPAC7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(-n3c4c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cccc4c4cccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)c43)c2C1=O
InChIInChI=1S/C37H20F12N2O/c1-50-17-18-5-2-10-29(30(18)33(50)52)51-31-23(21-13-11-19(34(38,39)40)15-27(21)36(44,45)46)6-3-8-25(31)26-9-4-7-24(32(26)51)22-14-12-20(35(41,42)43)16-28(22)37(47,48)49/h2-16H,17H2,1H3
InChIKeyRYWIXHOLUFXKAZ-UHFFFAOYSA-N
MW736.56 g/mol
LogP11.78
Rot. Bonds3

About 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one

7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 134241711) has the molecular formula C37H20F12N2O and a molecular weight of 736.56 g/mol. Its IUPAC name is 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one
PubChem CID134241711
Molecular FormulaC37H20F12N2O
Molecular Weight736.56 g/mol
Exact Mass736.14
IUPAC Name7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cccc(-n3c4c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cccc4c4cccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)c43)c2C1=O
InChIInChI=1S/C37H20F12N2O/c1-50-17-18-5-2-10-29(30(18)33(50)52)51-31-23(21-13-11-19(34(38,39)40)15-27(21)36(44,45)46)6-3-8-25(31)26-9-4-7-24(32(26)51)22-14-12-20(35(41,42)43)16-28(22)37(47,48)49/h2-16H,17H2,1H3
InChIKeyRYWIXHOLUFXKAZ-UHFFFAOYSA-N
XLogP11.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.56
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one (CID 134241711) is 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cccc(-n3c4c(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cccc4c4cccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)c43)c2C1=O.
What is the InChIKey of 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is RYWIXHOLUFXKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F12N2O/c1-50-17-18-5-2-10-29(30(18)33(50)52)51-31-23(21-13-11-19(34(38,39)40)15-27(21)36(44,45)46)6-3-8-25(31)26-9-4-7-24(32(26)51)22-14-12-20(35(41,42)43)16-28(22)37(47,48)49/h2-16H,17H2,1H3.
What are the key properties of 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one?
7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 736.56 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,8-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 134241711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).