(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate

C46H26F6N2O2 — CID 140609800

IUPAC(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
SMILESO=C1C(c2c(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c3ccccc23)=C([O-])/C1=C1/C(c2ccccc2)=[N+](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C46H26F6N2O2/c47-45(48,49)29-17-11-19-31(25-29)53-35-23-9-7-21-33(35)37(41(53)27-13-3-1-4-14-27)39-43(55)40(44(39)56)38-34-22-8-10-24-36(34)54(42(38)28-15-5-2-6-16-28)32-20-12-18-30(26-32)46(50,51)52/h1-26H
InChIKeyMUDNNMPPSFFTJK-UHFFFAOYSA-N
MW752.71 g/mol
LogP10.78
Rot. Bonds5

About (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate

(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate (PubChem CID 140609800) has the molecular formula C46H26F6N2O2 and a molecular weight of 752.71 g/mol. Its IUPAC name is (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
PubChem CID140609800
Molecular FormulaC46H26F6N2O2
Molecular Weight752.71 g/mol
Exact Mass752.19
IUPAC Name(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
SMILESO=C1C(c2c(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c3ccccc23)=C([O-])/C1=C1/C(c2ccccc2)=[N+](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C46H26F6N2O2/c47-45(48,49)29-17-11-19-31(25-29)53-35-23-9-7-21-33(35)37(41(53)27-13-3-1-4-14-27)39-43(55)40(44(39)56)38-34-22-8-10-24-36(34)54(42(38)28-15-5-2-6-16-28)32-20-12-18-30(26-32)46(50,51)52/h1-26H
InChIKeyMUDNNMPPSFFTJK-UHFFFAOYSA-N
XLogP10.78
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.71
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[4-[10-[3-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 58163316
3-carbazol-9-yl-9-[2,3,5,6-tetra(carbazol-9-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 167107992
1,3-bis[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 11362239
3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 167107982
2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
CID 2972435
3-[1,2-bis[4-(4-phenylphenyl)phenyl]indol-3-yl]-1,2-diphenylindole
CID 129085579
1-ethyl-4-phenyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 12813191
3-hydroxy-2-(4-phenylphenyl)-4-[3-(trifluoromethyl)carbazol-9-yl]-3H-isoindol-1-one
CID 138614945
2,7-di(carbazol-9-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486289
N-(4-carbazol-9-ylphenyl)-N-phenyl-9,10-bis[3-(trifluoromethyl)phenyl]anthracen-2-amine
CID 59211087
1,3-bis[3-(trifluoromethyl)phenyl]indazole
CID 21044944
4-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(4-phenylphenyl)isoindole-1,3-dione
CID 134234839

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
The IUPAC name of (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate (CID 140609800) is (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate.
What is the SMILES notation for (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
The canonical SMILES for (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate is O=C1C(c2c(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)c3ccccc23)=C([O-])/C1=C1/C(c2ccccc2)=[N+](c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
The InChIKey is MUDNNMPPSFFTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F6N2O2/c47-45(48,49)29-17-11-19-31(25-29)53-35-23-9-7-21-33(35)37(41(53)27-13-3-1-4-14-27)39-43(55)40(44(39)56)38-34-22-8-10-24-36(34)54(42(38)28-15-5-2-6-16-28)32-20-12-18-30(26-32)46(50,51)52/h1-26H.
What are the key properties of (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate?
(4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate has a molecular weight of 752.71 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-oxo-4-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-phenyl-1-[3-(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate is sourced from PubChem (CID 140609800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).