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

C40H24F6N2O2 — CID 134234865

IUPAC7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)C(O)N1c1ccccc1-c1ccccc1
InChIInChI=1S/C40H24F6N2O2/c41-39(42,43)25-18-20-26(31(22-25)40(44,45)46)24-17-19-29-28-12-5-7-15-33(28)47(35(29)21-24)34-16-8-13-30-36(34)38(50)48(37(30)49)32-14-6-4-11-27(32)23-9-2-1-3-10-23/h1-22,37,49H
InChIKeyBARUWNLKSHZRCQ-UHFFFAOYSA-N
MW678.63 g/mol
LogP10.81
Rot. Bonds4

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

7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one (PubChem CID 134234865) has the molecular formula C40H24F6N2O2 and a molecular weight of 678.63 g/mol. Its IUPAC name is 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one
PubChem CID134234865
Molecular FormulaC40H24F6N2O2
Molecular Weight678.63 g/mol
Exact Mass678.17
IUPAC Name7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one
SMILESO=C1c2c(cccc2-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)C(O)N1c1ccccc1-c1ccccc1
InChIInChI=1S/C40H24F6N2O2/c41-39(42,43)25-18-20-26(31(22-25)40(44,45)46)24-17-19-29-28-12-5-7-15-33(28)47(35(29)21-24)34-16-8-13-30-36(34)38(50)48(37(30)49)32-14-6-4-11-27(32)23-9-2-1-3-10-23/h1-22,37,49H
InChIKeyBARUWNLKSHZRCQ-UHFFFAOYSA-N
XLogP10.81
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.63
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one?
The IUPAC name of 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one (CID 134234865) is 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one is O=C1c2c(cccc2-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)C(O)N1c1ccccc1-c1ccccc1.
What is the InChIKey of 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one?
The InChIKey is BARUWNLKSHZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F6N2O2/c41-39(42,43)25-18-20-26(31(22-25)40(44,45)46)24-17-19-29-28-12-5-7-15-33(28)47(35(29)21-24)34-16-8-13-30-36(34)38(50)48(37(30)49)32-14-6-4-11-27(32)23-9-2-1-3-10-23/h1-22,37,49H.
What are the key properties of 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one?
7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one has a molecular weight of 678.63 g/mol, XLogP of 10.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-hydroxy-2-(2-phenylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 134234865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).