4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)

C56H51F9N2O2 — CID 142280722

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)
SMILESC=C/C(=C\C(C)C)C(F)(F)F.C=CC.C=CC.CC.O=C1c2cccc(-n3c4ccccc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c2C(=O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H22F6N2O2.C8H11F3.2C3H6.C2H6/c41-39(42,43)27-19-26(20-28(22-27)40(44,45)46)25-15-18-34-32(21-25)30-9-4-5-11-33(30)48(34)35-12-6-10-31-36(35)38(50)47(37(31)49)29-16-13-24(14-17-29)23-7-2-1-3-8-23;1-4-7(5-6(2)3)8(9,10)11;2*1-3-2;1-2/h1-22H;4-6H,1H2,2-3H3;2*3H,1H2,2H3;1-2H3/b;7-5+;;;
InChIKeyQWYOLEOPVYJYOK-VAMOKFDTSA-N
MW955.02 g/mol
LogP17.68
Rot. Bonds6

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)

4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene) (PubChem CID 142280722) has the molecular formula C56H51F9N2O2 and a molecular weight of 955.02 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene).

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)
PubChem CID142280722
Molecular FormulaC56H51F9N2O2
Molecular Weight955.02 g/mol
Exact Mass954.38
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)
SMILESC=C/C(=C\C(C)C)C(F)(F)F.C=CC.C=CC.CC.O=C1c2cccc(-n3c4ccccc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c2C(=O)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H22F6N2O2.C8H11F3.2C3H6.C2H6/c41-39(42,43)27-19-26(20-28(22-27)40(44,45)46)25-15-18-34-32(21-25)30-9-4-5-11-33(30)48(34)35-12-6-10-31-36(35)38(50)47(37(31)49)29-16-13-24(14-17-29)23-7-2-1-3-8-23;1-4-7(5-6(2)3)8(9,10)11;2*1-3-2;1-2/h1-22H;4-6H,1H2,2-3H3;2*3H,1H2,2H3;1-2H3/b;7-5+;;;
InChIKeyQWYOLEOPVYJYOK-VAMOKFDTSA-N
XLogP17.68
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.02
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234813
4-[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 142280758
4-(3,6-diphenylcarbazol-9-yl)-2-[4-[4-(3,6-diphenylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 118972399
4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione
CID 134234839
4-[1-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134234625
4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-(3,5-dimethylphenyl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
CID 157124041
4-[1,8-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3-phenylphenyl)isoindole-1,3-dione;ethane
CID 142280857
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134234597
4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134233982
2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]isoindole-1,3-dione
CID 157300764
2-(3,5-diphenylphenyl)-4-[2-(4-methylphenyl)carbazol-9-yl]isoindole-1,3-dione
CID 134233958
4-[1-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234844

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene) (CID 142280722) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene).
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene) is C=C/C(=C\C(C)C)C(F)(F)F.C=CC.C=CC.CC.O=C1c2cccc(-n3c4ccccc4c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc43)c2C(=O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)?
The InChIKey is QWYOLEOPVYJYOK-VAMOKFDTSA-N. The full InChI is InChI=1S/C40H22F6N2O2.C8H11F3.2C3H6.C2H6/c41-39(42,43)27-19-26(20-28(22-27)40(44,45)46)25-15-18-34-32(21-25)30-9-4-5-11-33(30)48(34)35-12-6-10-31-36(35)38(50)47(37(31)49)29-16-13-24(14-17-29)23-7-2-1-3-8-23;1-4-7(5-6(2)3)8(9,10)11;2*1-3-2;1-2/h1-22H;4-6H,1H2,2-3H3;2*3H,1H2,2H3;1-2H3/b;7-5+;;;.
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene)?
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene) has a molecular weight of 955.02 g/mol, XLogP of 17.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione;ethane;(3E)-5-methyl-3-(trifluoromethyl)hexa-1,3-diene;bis(prop-1-ene) is sourced from PubChem (CID 142280722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).