[(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium

C25H17F12N2O5+ — CID 89250081

IUPAC[(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium
SMILESO=C1C(=O)/C(=C2/C=CC(=[N+](CC(F)(F)F)CC(F)(F)F)C=C2O)C(O)=C1c1ccc(N(CC(F)(F)F)CC(F)(F)F)cc1O
InChIInChI=1S/C25H16F12N2O5/c26-22(27,28)7-38(8-23(29,30)31)11-1-3-13(15(40)5-11)17-19(42)18(21(44)20(17)43)14-4-2-12(6-16(14)41)39(9-24(32,33)34)10-25(35,36)37/h1-6H,7-10H2,(H2,40,41,42,43,44)/p+1
InChIKeyPCZPNIIQAWSTNX-UHFFFAOYSA-O
MW653.40 g/mol
LogP5.63
Rot. Bonds6

About [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium

[(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium (PubChem CID 89250081) has the molecular formula C25H17F12N2O5+ and a molecular weight of 653.40 g/mol. Its IUPAC name is [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium.

Molecular Properties

Compound Name[(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium
PubChem CID89250081
Molecular FormulaC25H17F12N2O5+
Molecular Weight653.40 g/mol
Exact Mass653.09
IUPAC Name[(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium
SMILESO=C1C(=O)/C(=C2/C=CC(=[N+](CC(F)(F)F)CC(F)(F)F)C=C2O)C(O)=C1c1ccc(N(CC(F)(F)F)CC(F)(F)F)cc1O
InChIInChI=1S/C25H16F12N2O5/c26-22(27,28)7-38(8-23(29,30)31)11-1-3-13(15(40)5-11)17-19(42)18(21(44)20(17)43)14-4-2-12(6-16(14)41)39(9-24(32,33)34)10-25(35,36)37/h1-6H,7-10H2,(H2,40,41,42,43,44)/p+1
InChIKeyPCZPNIIQAWSTNX-UHFFFAOYSA-O
XLogP5.63
TPSA101.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.40
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium?
The IUPAC name of [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium (CID 89250081) is [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium.
What is the SMILES notation for [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium?
The canonical SMILES for [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium is O=C1C(=O)/C(=C2/C=CC(=[N+](CC(F)(F)F)CC(F)(F)F)C=C2O)C(O)=C1c1ccc(N(CC(F)(F)F)CC(F)(F)F)cc1O.
What is the InChIKey of [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium?
The InChIKey is PCZPNIIQAWSTNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H16F12N2O5/c26-22(27,28)7-38(8-23(29,30)31)11-1-3-13(15(40)5-11)17-19(42)18(21(44)20(17)43)14-4-2-12(6-16(14)41)39(9-24(32,33)34)10-25(35,36)37/h1-6H,7-10H2,(H2,40,41,42,43,44)/p+1.
What are the key properties of [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium?
[(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium has a molecular weight of 653.40 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[3-[4-[bis(2,2,2-trifluoroethyl)amino]-2-hydroxyphenyl]-2-hydroxy-4,5-dioxocyclopent-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-bis(2,2,2-trifluoroethyl)azanium is sourced from PubChem (CID 89250081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).