5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

C29H20F6IrNO2- — CID 59183436

IUPAC5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESCC1(C)c2ccccc2-c2cnc(-c3[c-]c4ccccc4cc3)cc21.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C24H18N.C5H2F6O2.Ir/c1-24(2)21-10-6-5-9-19(21)20-15-25-23(14-22(20)24)18-12-11-16-7-3-4-8-17(16)13-18;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-12,14-15H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyQFYBHYXIAKGTGA-FJOGWHKWSA-N
MW720.69 g/mol
LogP8.13
Rot. Bonds2

About 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium

5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59183436) has the molecular formula C29H20F6IrNO2- and a molecular weight of 720.69 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
PubChem CID59183436
Molecular FormulaC29H20F6IrNO2-
Molecular Weight720.69 g/mol
Exact Mass721.10
IUPAC Name5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
SMILESCC1(C)c2ccccc2-c2cnc(-c3[c-]c4ccccc4cc3)cc21.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C24H18N.C5H2F6O2.Ir/c1-24(2)21-10-6-5-9-19(21)20-15-25-23(14-22(20)24)18-12-11-16-7-3-4-8-17(16)13-18;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-12,14-15H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyQFYBHYXIAKGTGA-FJOGWHKWSA-N
XLogP8.13
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 58.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872618
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
CID 57872960
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium;spiro[12-aza-3-azanidatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-7,9'-fluorene]
CID 57873259
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;platinum
CID 57894631
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium (CID 59183436) is 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is CC1(C)c2ccccc2-c2cnc(-c3[c-]c4ccccc4cc3)cc21.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is QFYBHYXIAKGTGA-FJOGWHKWSA-N. The full InChI is InChI=1S/C24H18N.C5H2F6O2.Ir/c1-24(2)21-10-6-5-9-19(21)20-15-25-23(14-22(20)24)18-12-11-16-7-3-4-8-17(16)13-18;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-12,14-15H,1-2H3;1,12H;/q-1;;/b;2-1-;.
What are the key properties of 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium?
5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 720.69 g/mol, XLogP of 8.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59183436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).