9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C37H43IrN2O2- — CID 171450448

IUPAC9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(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.CC(C)(C)c1cc(-c2cc3c(cn2)CCc2ccncc2-3)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C26H23N2.C11H20O2.Ir/c1-26(2,3)24-13-20(12-18-6-4-5-7-21(18)24)25-14-22-19(15-28-25)9-8-17-10-11-27-16-23(17)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,10-11,13-16H,8-9H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCPGGDXQFIIFBRW-HXIBTQJOSA-N
MW739.98 g/mol
LogP9.25
Rot. Bonds2

About 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 171450448) has the molecular formula C37H43IrN2O2- and a molecular weight of 739.98 g/mol. Its IUPAC name is 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID171450448
Molecular FormulaC37H43IrN2O2-
Molecular Weight739.98 g/mol
Exact Mass740.30
IUPAC Name9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(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.CC(C)(C)c1cc(-c2cc3c(cn2)CCc2ccncc2-3)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C26H23N2.C11H20O2.Ir/c1-26(2,3)24-13-20(12-18-6-4-5-7-21(18)24)25-14-22-19(15-28-25)9-8-17-10-11-27-16-23(17)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,10-11,13-16H,8-9H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCPGGDXQFIIFBRW-HXIBTQJOSA-N
XLogP9.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.98
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2-methylpropyl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171450208
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-5,6-dihydro-1,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171450346
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581657
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydro-3,7-phenanthroline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450472
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[f]isoquinoline
CID 171450462
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450451
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166570232
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581677
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;3-phenyl-9-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-1,8-phenanthroline
CID 171450182
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742108
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741397

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 171450448) is 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(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.CC(C)(C)c1cc(-c2cc3c(cn2)CCc2ccncc2-3)[c-]c2ccccc12.[Ir].
What is the InChIKey of 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is CPGGDXQFIIFBRW-HXIBTQJOSA-N. The full InChI is InChI=1S/C26H23N2.C11H20O2.Ir/c1-26(2,3)24-13-20(12-18-6-4-5-7-21(18)24)25-14-22-19(15-28-25)9-8-17-10-11-27-16-23(17)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,10-11,13-16H,8-9H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 739.98 g/mol, XLogP of 9.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 171450448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).