6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C30H30F4IrN2O2 — CID 58983181

IUPAC6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)C(c2[c-]cc(F)c(C(F)(F)F)c2)=NCC(c2ccccc2)C1c1ccccn1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C25H21F4N2.C5H8O2.Ir/c1-24(2)22(21-10-6-7-13-30-21)18(16-8-4-3-5-9-16)15-31-23(24)17-11-12-20(26)19(14-17)25(27,28)29;1-4(6)3-5(2)7;/h3-10,12-14,18,22H,15H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJPGBPPNXUJFLST-LWFKIUJUSA-O
MW718.79 g/mol
LogP7.45
Rot. Bonds4

About 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983181) has the molecular formula C30H30F4IrN2O2 and a molecular weight of 718.79 g/mol. Its IUPAC name is 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58983181
Molecular FormulaC30H30F4IrN2O2
Molecular Weight718.79 g/mol
Exact Mass719.19
IUPAC Name6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCC1(C)C(c2[c-]cc(F)c(C(F)(F)F)c2)=NCC(c2ccccc2)C1c1ccccn1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C25H21F4N2.C5H8O2.Ir/c1-24(2)22(21-10-6-7-13-30-21)18(16-8-4-3-5-9-16)15-31-23(24)17-11-12-20(26)19(14-17)25(27,28)29;1-4(6)3-5(2)7;/h3-10,12-14,18,22H,15H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyJPGBPPNXUJFLST-LWFKIUJUSA-O
XLogP7.45
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.79
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-one
CID 57399817
bis(3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide);iridium(3+);pentane-2,4-dione
CID 172907491
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);nickel
CID 139134716
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);manganese
CID 139134718
tert-butyl-oxo-[(R)-phenyl(pyridin-2-yl)methyl]azanium;cobalt;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139134719
neodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172086
praseodymium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172087
cerium(3+);2-pyridin-2-ylpyridine;tris((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate)
CID 139172088
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(2,2'-bipyridine-N,N')-Dysprosium(III)
CID 139201595
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate) mono(bipyridine)erbium(III)
CID 168354687
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-3-(trifluoromethyl)pyridine
CID 23526356
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(trifluoromethyl)pyridine
CID 23526357

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983181) is 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)C(c2[c-]cc(F)c(C(F)(F)F)c2)=NCC(c2ccccc2)C1c1ccccn1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is JPGBPPNXUJFLST-LWFKIUJUSA-O. The full InChI is InChI=1S/C25H21F4N2.C5H8O2.Ir/c1-24(2)22(21-10-6-7-13-30-21)18(16-8-4-3-5-9-16)15-31-23(24)17-11-12-20(26)19(14-17)25(27,28)29;1-4(6)3-5(2)7;/h3-10,12-14,18,22H,15H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 718.79 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5,5-dimethyl-3-phenyl-4-pyridin-2-yl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).