4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione

C54H28F12N2O2 — CID 134233999

IUPAC4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione
SMILESC1=CC=C(C=C1)C2=CC(=CC(=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5C6=C(C=CC(=C6)C7=C(C=C(C=C7)C(F)(F)F)C(F)(F)F)C8=C5C=C(C=C8)C9=C(C=C(C=C9)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1
InChIInChI=1S/C54H28F12N2O2/c55-51(56,57)35-16-20-38(43(27-35)53(61,62)63)31-14-18-40-41-19-15-32(39-21-17-36(52(58,59)60)28-44(39)54(64,65)66)26-47(41)68(46(40)25-31)45-13-7-12-42-48(45)50(70)67(49(42)69)37-23-33(29-8-3-1-4-9-29)22-34(24-37)30-10-5-2-6-11-30/h1-28H
InChIKeyNQIWZMQRHKNVDO-UHFFFAOYSA-N
MW964.80 g/mol
LogP15.60
Rot. Bonds6

About 4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione

4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione (PubChem CID 134233999) has the molecular formula C54H28F12N2O2 and a molecular weight of 964.80 g/mol. Its IUPAC name is 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione
PubChem CID134233999
Molecular FormulaC54H28F12N2O2
Molecular Weight964.80 g/mol
Exact Mass964.20
IUPAC Name4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione
SMILESC1=CC=C(C=C1)C2=CC(=CC(=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5C6=C(C=CC(=C6)C7=C(C=C(C=C7)C(F)(F)F)C(F)(F)F)C8=C5C=C(C=C8)C9=C(C=C(C=C9)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1
InChIInChI=1S/C54H28F12N2O2/c55-51(56,57)35-16-20-38(43(27-35)53(61,62)63)31-14-18-40-41-19-15-32(39-21-17-36(52(58,59)60)28-44(39)54(64,65)66)26-47(41)68(46(40)25-31)45-13-7-12-42-48(45)50(70)67(49(42)69)37-23-33(29-8-3-1-4-9-29)22-34(24-37)30-10-5-2-6-11-30/h1-28H
InChIKeyNQIWZMQRHKNVDO-UHFFFAOYSA-N
XLogP15.60
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms70
Complexity1740

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.80
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-(3,5-diphenylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione (CID 134233999) is 4-[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione is C1=CC=C(C=C1)C2=CC(=CC(=C2)N3C(=O)C4=C(C3=O)C(=CC=C4)N5C6=C(C=CC(=C6)C7=C(C=C(C=C7)C(F)(F)F)C(F)(F)F)C8=C5C=C(C=C8)C9=C(C=C(C=C9)C(F)(F)F)C(F)(F)F)C1=CC=CC=C1.
What is the InChIKey of 4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione?
The InChIKey is NQIWZMQRHKNVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F12N2O2/c55-51(56,57)35-16-20-38(43(27-35)53(61,62)63)31-14-18-40-41-19-15-32(39-21-17-36(52(58,59)60)28-44(39)54(64,65)66)26-47(41)68(46(40)25-31)45-13-7-12-42-48(45)50(70)67(49(42)69)37-23-33(29-8-3-1-4-9-29)22-34(24-37)30-10-5-2-6-11-30/h1-28H.
What are the key properties of 4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione?
4-[2,7-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 964.80 g/mol, XLogP of 15.60, 6 rotatable bonds, 0 hydrogen bond donors, and 14 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-(3,5-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 134233999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).