7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C37H37FIrNO2- — CID 171435639

IUPAC7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1c(-c2ccccc2)c(F)cc2c(-c3[c-]c4ccccc4cc3)nccc12.[Ir]
InChIInChI=1S/C26H17FN.C11H20O2.Ir/c1-17-22-13-14-28-26(21-12-11-18-7-5-6-10-20(18)15-21)23(22)16-24(27)25(17)19-8-3-2-4-9-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-14,16H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCCPPNAXUUCPLKA-HXIBTQJOSA-N
MW738.92 g/mol
LogP10.06
Rot. Bonds3

About 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 171435639) has the molecular formula C37H37FIrNO2- and a molecular weight of 738.92 g/mol. Its IUPAC name is 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID171435639
Molecular FormulaC37H37FIrNO2-
Molecular Weight738.92 g/mol
Exact Mass739.24
IUPAC Name7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1c(-c2ccccc2)c(F)cc2c(-c3[c-]c4ccccc4cc3)nccc12.[Ir]
InChIInChI=1S/C26H17FN.C11H20O2.Ir/c1-17-22-13-14-28-26(21-12-11-18-7-5-6-10-20(18)15-21)23(22)16-24(27)25(17)19-8-3-2-4-9-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-14,16H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCCPPNAXUUCPLKA-HXIBTQJOSA-N
XLogP10.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 510.06
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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 171764265
CID 176880876
CID 176880876
CID 176880737
CID 176880737
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
CID 176880998
CID 176880998
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
CID 176881118
CID 176881118
(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
CID 176851450
CID 176851450
1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 161277043

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 171435639) is 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1c(-c2ccccc2)c(F)cc2c(-c3[c-]c4ccccc4cc3)nccc12.[Ir].
What is the InChIKey of 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is CCPPNAXUUCPLKA-HXIBTQJOSA-N. The full InChI is InChI=1S/C26H17FN.C11H20O2.Ir/c1-17-22-13-14-28-26(21-12-11-18-7-5-6-10-20(18)15-21)23(22)16-24(27)25(17)19-8-3-2-4-9-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2-14,16H,1H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 738.92 g/mol, XLogP of 10.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 171435639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).