7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one

C52H32F6N2O2 — CID 134234491

IUPAC7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)C(O)N1c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C52H32F6N2O2/c53-51(54,55)36-24-25-37(43(30-36)52(56,57)58)34-23-26-45-42(27-34)38-19-10-11-21-44(38)59(45)46-22-12-20-39-47(46)50(62)60(49(39)61)48-40(32-15-6-2-7-16-32)28-35(31-13-4-1-5-14-31)29-41(48)33-17-8-3-9-18-33/h1-30,49,61H
InChIKeyQNKQTCLKLLDHLI-UHFFFAOYSA-N
MW830.83 g/mol
LogP14.14
Rot. Bonds6

About 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one

7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one (PubChem CID 134234491) has the molecular formula C52H32F6N2O2 and a molecular weight of 830.83 g/mol. Its IUPAC name is 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one
PubChem CID134234491
Molecular FormulaC52H32F6N2O2
Molecular Weight830.83 g/mol
Exact Mass830.24
IUPAC Name7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)C(O)N1c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C52H32F6N2O2/c53-51(54,55)36-24-25-37(43(30-36)52(56,57)58)34-23-26-45-42(27-34)38-19-10-11-21-44(38)59(45)46-22-12-20-39-47(46)50(62)60(49(39)61)48-40(32-15-6-2-7-16-32)28-35(31-13-4-1-5-14-31)29-41(48)33-17-8-3-9-18-33/h1-30,49,61H
InChIKeyQNKQTCLKLLDHLI-UHFFFAOYSA-N
XLogP14.14
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.83
LogP ≤ 514.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one?
The IUPAC name of 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one (CID 134234491) is 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one is O=C1c2c(cccc2-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)C(O)N1c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one?
The InChIKey is QNKQTCLKLLDHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F6N2O2/c53-51(54,55)36-24-25-37(43(30-36)52(56,57)58)34-23-26-45-42(27-34)38-19-10-11-21-44(38)59(45)46-22-12-20-39-47(46)50(62)60(49(39)61)48-40(32-15-6-2-7-16-32)28-35(31-13-4-1-5-14-31)29-41(48)33-17-8-3-9-18-33/h1-30,49,61H.
What are the key properties of 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one?
7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one has a molecular weight of 830.83 g/mol, XLogP of 14.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2,4,6-triphenylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 134234491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).