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

C46H28F6N2O2 — CID 134241019

IUPAC4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2cccc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2C(O)N1c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C46H28F6N2O2/c47-45(48,49)30-22-23-31(37(26-30)46(50,51)52)29-21-24-39-36(25-29)34-15-7-8-19-38(34)53(39)40-20-10-18-35-41(40)44(56)54(43(35)55)42-32(27-11-3-1-4-12-27)16-9-17-33(42)28-13-5-2-6-14-28/h1-26,44,56H
InChIKeyJRVOMDOUZZFLCN-UHFFFAOYSA-N
MW754.73 g/mol
LogP12.47
Rot. Bonds5

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

4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one (PubChem CID 134241019) has the molecular formula C46H28F6N2O2 and a molecular weight of 754.73 g/mol. Its IUPAC name is 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
PubChem CID134241019
Molecular FormulaC46H28F6N2O2
Molecular Weight754.73 g/mol
Exact Mass754.21
IUPAC Name4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2cccc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2C(O)N1c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C46H28F6N2O2/c47-45(48,49)30-22-23-31(37(26-30)46(50,51)52)29-21-24-39-36(25-29)34-15-7-8-19-38(34)53(39)40-20-10-18-35-41(40)44(56)54(43(35)55)42-32(27-11-3-1-4-12-27)16-9-17-33(42)28-13-5-2-6-14-28/h1-26,44,56H
InChIKeyJRVOMDOUZZFLCN-UHFFFAOYSA-N
XLogP12.47
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one (CID 134241019) is 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one is O=C1c2cccc(-n3c4ccccc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c2C(O)N1c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one?
The InChIKey is JRVOMDOUZZFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F6N2O2/c47-45(48,49)30-22-23-31(37(26-30)46(50,51)52)29-21-24-39-36(25-29)34-15-7-8-19-38(34)53(39)40-20-10-18-35-41(40)44(56)54(43(35)55)42-32(27-11-3-1-4-12-27)16-9-17-33(42)28-13-5-2-6-14-28/h1-26,44,56H.
What are the key properties of 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one?
4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one has a molecular weight of 754.73 g/mol, XLogP of 12.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 134241019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).