(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

C41H50IrNO2- — CID 171450462

IUPAC(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
SMILESCC(C)c1cc(-c2cc3c(cn2)CCc2ccccc2-3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C26H22N.C15H28O2.Ir/c1-17(2)24-14-21(13-19-8-4-6-10-23(19)24)26-15-25-20(16-27-26)12-11-18-7-3-5-9-22(18)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,14-17H,11-12H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLKDNEFPXDXWDKQ-SWPBDETKSA-N
MW781.07 g/mol
LogP11.24
Rot. Bonds9

About (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

(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 (PubChem CID 171450462) has the molecular formula C41H50IrNO2- and a molecular weight of 781.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171450462
Molecular FormulaC41H50IrNO2-
Molecular Weight781.07 g/mol
Exact Mass781.35
IUPAC Name(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
SMILESCC(C)c1cc(-c2cc3c(cn2)CCc2ccccc2-3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C26H22N.C15H28O2.Ir/c1-17(2)24-14-21(13-19-8-4-6-10-23(19)24)26-15-25-20(16-27-26)12-11-18-7-3-5-9-22(18)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,14-17H,11-12H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLKDNEFPXDXWDKQ-SWPBDETKSA-N
XLogP11.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 511.24
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)-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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450425
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;8-phenyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450433
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
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
[4-[5-fluoro-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 171764511
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-(2-methylpropyl)-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450465
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-propan-2-yl-5,6-dihydrobenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171450294
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
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-[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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc(-c2cc3c(cn2)CCc2ccccc2-3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of (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?
The InChIKey is LKDNEFPXDXWDKQ-SWPBDETKSA-N. The full InChI is InChI=1S/C26H22N.C15H28O2.Ir/c1-17(2)24-14-21(13-19-8-4-6-10-23(19)24)26-15-25-20(16-27-26)12-11-18-7-3-5-9-22(18)25;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,14-17H,11-12H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (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?
(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 has a molecular weight of 781.07 g/mol, XLogP of 11.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171450462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).