2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C18H17F4IrNO2 — CID 58881251

IUPAC2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCc1ccnc(-c2[c-]cc(F)c(C(F)(F)F)c2)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H8F4N.C5H8O2.Ir/c1-8-4-5-18-12(6-8)9-2-3-11(14)10(7-9)13(15,16)17;1-4(6)3-5(2)7;/h3-7H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyXWRBEAFFRWFSKR-LWFKIUJUSA-O
MW547.55 g/mol
LogP5.03
Rot. Bonds2

About 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58881251) has the molecular formula C18H17F4IrNO2 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58881251
Molecular FormulaC18H17F4IrNO2
Molecular Weight547.55 g/mol
Exact Mass548.08
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILESCc1ccnc(-c2[c-]cc(F)c(C(F)(F)F)c2)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
InChIInChI=1S/C13H8F4N.C5H8O2.Ir/c1-8-4-5-18-12(6-8)9-2-3-11(14)10(7-9)13(15,16)17;1-4(6)3-5(2)7;/h3-7H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyXWRBEAFFRWFSKR-LWFKIUJUSA-O
XLogP5.03
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881160
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-3-methylpyridine;1-hydroxyethylideneoxidanium;iridium
CID 58986743
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium
CID 58986552
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
CID 58695341
6-(4-fluoro-3-methylbenzene-6-id-1-yl)-5,5-dimethyl-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983285
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59798570
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline
CID 162470282
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 177091806
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4-propan-2-ylpyridine;bis(iridium)
CID 159280645
2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
CID 168848334
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311980

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58881251) is 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is Cc1ccnc(-c2[c-]cc(F)c(C(F)(F)F)c2)c1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is XWRBEAFFRWFSKR-LWFKIUJUSA-O. The full InChI is InChI=1S/C13H8F4N.C5H8O2.Ir/c1-8-4-5-18-12(6-8)9-2-3-11(14)10(7-9)13(15,16)17;1-4(6)3-5(2)7;/h3-7H,1H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 547.55 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58881251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).