4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione

C54H28F12N2O2 — CID 134234315

IUPAC4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
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)N1c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C54H28F12N2O2/c55-51(56,57)33-19-23-35(42(27-33)53(61,62)63)31-17-21-39-40-22-18-32(36-24-20-34(52(58,59)60)28-43(36)54(64,65)66)26-46(40)67(45(39)25-31)44-16-8-15-41-47(44)50(70)68(49(41)69)48-37(29-9-3-1-4-10-29)13-7-14-38(48)30-11-5-2-6-12-30/h1-28H
InChIKeyKHSJBKMELZDVMB-UHFFFAOYSA-N
MW964.81 g/mol
LogP16.33
Rot. Bonds6

About 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione

4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione (PubChem CID 134234315) has the molecular formula C54H28F12N2O2 and a molecular weight of 964.81 g/mol. Its IUPAC name is 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
PubChem CID134234315
Molecular FormulaC54H28F12N2O2
Molecular Weight964.81 g/mol
Exact Mass964.20
IUPAC Name4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
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)N1c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C54H28F12N2O2/c55-51(56,57)33-19-23-35(42(27-33)53(61,62)63)31-17-21-39-40-22-18-32(36-24-20-34(52(58,59)60)28-43(36)54(64,65)66)26-46(40)67(45(39)25-31)44-16-8-15-41-47(44)50(70)68(49(41)69)48-37(29-9-3-1-4-10-29)13-7-14-38(48)30-11-5-2-6-12-30/h1-28H
InChIKeyKHSJBKMELZDVMB-UHFFFAOYSA-N
XLogP16.33
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.81
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione (CID 134234315) is 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione 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)N1c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The InChIKey is KHSJBKMELZDVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F12N2O2/c55-51(56,57)33-19-23-35(42(27-33)53(61,62)63)31-17-21-39-40-22-18-32(36-24-20-34(52(58,59)60)28-43(36)54(64,65)66)26-46(40)67(45(39)25-31)44-16-8-15-41-47(44)50(70)68(49(41)69)48-37(29-9-3-1-4-10-29)13-7-14-38(48)30-11-5-2-6-12-30/h1-28H.
What are the key properties of 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 964.81 g/mol, XLogP of 16.33, 6 rotatable bonds, 0 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]-2-(2,6-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 134234315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).