(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

C46H53IrN2O2- — CID 171450182

IUPAC(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
SMILESCC(C)c1cc(-c2cc3c(cn2)CCc2cc(-c4ccccc4)cnc2-3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C31H25N2.C15H28O2.Ir/c1-20(2)28-16-25(14-22-10-6-7-11-27(22)28)30-17-29-24(18-32-30)13-12-23-15-26(19-33-31(23)29)21-8-4-3-5-9-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-11,15-20H,12-13H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyDYSKLXXMUSFBHP-SWPBDETKSA-N
MW858.16 g/mol
LogP12.30
Rot. Bonds10

About (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

(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 (PubChem CID 171450182) has the molecular formula C46H53IrN2O2- and a molecular weight of 858.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171450182
Molecular FormulaC46H53IrN2O2-
Molecular Weight858.16 g/mol
Exact Mass858.37
IUPAC Name(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
SMILESCC(C)c1cc(-c2cc3c(cn2)CCc2cc(-c4ccccc4)cnc2-3)[c-]c2ccccc12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C31H25N2.C15H28O2.Ir/c1-20(2)28-16-25(14-22-10-6-7-11-27(22)28)30-17-29-24(18-32-30)13-12-23-15-26(19-33-31(23)29)21-8-4-3-5-9-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-11,15-20H,12-13H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyDYSKLXXMUSFBHP-SWPBDETKSA-N
XLogP12.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.16
LogP ≤ 512.30
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

(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
(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
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
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
[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
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
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
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741447
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;12-(4-phenyl-1H-naphthalen-1-id-2-yl)-17-thia-5,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581382

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc(-c2cc3c(cn2)CCc2cc(-c4ccccc4)cnc2-3)[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;3-phenyl-9-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-1,8-phenanthroline?
The InChIKey is DYSKLXXMUSFBHP-SWPBDETKSA-N. The full InChI is InChI=1S/C31H25N2.C15H28O2.Ir/c1-20(2)28-16-25(14-22-10-6-7-11-27(22)28)30-17-29-24(18-32-30)13-12-23-15-26(19-33-31(23)29)21-8-4-3-5-9-21;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-11,15-20H,12-13H2,1-2H3;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;3-phenyl-9-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-1,8-phenanthroline?
(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 has a molecular weight of 858.16 g/mol, XLogP of 12.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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;3-phenyl-9-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-1,8-phenanthroline is sourced from PubChem (CID 171450182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).