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

C42H22F12N2O2 — CID 134243247

IUPAC4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one
SMILESO=C1c2cccc(-n3c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2C(O)N1c1ccccc1
InChIInChI=1S/C42H22F12N2O2/c43-39(44,45)23-11-15-26(31(19-23)41(49,50)51)21-9-13-28-29-14-10-22(27-16-12-24(40(46,47)48)20-32(27)42(52,53)54)18-35(29)56(34(28)17-21)33-8-4-7-30-36(33)38(58)55(37(30)57)25-5-2-1-3-6-25/h1-20,38,58H
InChIKeyHGLNWACTQRLQQH-UHFFFAOYSA-N
MW814.63 g/mol
LogP12.84
Rot. Bonds4

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

4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one (PubChem CID 134243247) has the molecular formula C42H22F12N2O2 and a molecular weight of 814.63 g/mol. Its IUPAC name is 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one
PubChem CID134243247
Molecular FormulaC42H22F12N2O2
Molecular Weight814.63 g/mol
Exact Mass814.15
IUPAC Name4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one
SMILESO=C1c2cccc(-n3c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2C(O)N1c1ccccc1
InChIInChI=1S/C42H22F12N2O2/c43-39(44,45)23-11-15-26(31(19-23)41(49,50)51)21-9-13-28-29-14-10-22(27-16-12-24(40(46,47)48)20-32(27)42(52,53)54)18-35(29)56(34(28)17-21)33-8-4-7-30-36(33)38(58)55(37(30)57)25-5-2-1-3-6-25/h1-20,38,58H
InChIKeyHGLNWACTQRLQQH-UHFFFAOYSA-N
XLogP12.84
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.63
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one?
The IUPAC name of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one (CID 134243247) is 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one?
The canonical SMILES for 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one is O=C1c2cccc(-n3c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc4c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc43)c2C(O)N1c1ccccc1.
What is the InChIKey of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one?
The InChIKey is HGLNWACTQRLQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F12N2O2/c43-39(44,45)23-11-15-26(31(19-23)41(49,50)51)21-9-13-28-29-14-10-22(27-16-12-24(40(46,47)48)20-32(27)42(52,53)54)18-35(29)56(34(28)17-21)33-8-4-7-30-36(33)38(58)55(37(30)57)25-5-2-1-3-6-25/h1-20,38,58H.
What are the key properties of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one?
4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one has a molecular weight of 814.63 g/mol, XLogP of 12.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 134243247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).