(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

C42H53IrN2O2- — CID 171450465

IUPAC(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
SMILESCC(C)Cc1ccc2c(n1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)C)c3)cc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H29N2.C13H24O2.Ir/c1-18(2)13-23-10-11-25-27-16-29(30-17-21(27)9-12-28(25)31-23)22-14-20-7-5-6-8-24(20)26(15-22)19(3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-11,15-19H,9,12-13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDNNDTWHSPDRSOY-DZTQYQPZSA-N
MW810.11 g/mol
LogP11.05
Rot. Bonds11

About (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

(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 (PubChem CID 171450465) has the molecular formula C42H53IrN2O2- and a molecular weight of 810.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171450465
Molecular FormulaC42H53IrN2O2-
Molecular Weight810.11 g/mol
Exact Mass810.37
IUPAC Name(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
SMILESCC(C)Cc1ccc2c(n1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)C)c3)cc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C29H29N2.C13H24O2.Ir/c1-18(2)13-23-10-11-25-27-16-29(30-17-21(27)9-12-28(25)31-23)22-14-20-7-5-6-8-24(20)26(15-22)19(3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-11,15-19H,9,12-13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDNNDTWHSPDRSOY-DZTQYQPZSA-N
XLogP11.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.11
LogP ≤ 511.05
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-hydroxynon-5-en-4-one;iridium;8-propan-2-yl-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydrobenzo[h]quinazoline
CID 171450488
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-5,6-dihydro-3,7-phenanthroline
CID 171450441
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris(2-methylpropyl)-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]germane
CID 177122644
(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
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-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
CID 171746020
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzotellurolo[3,2-c]pyridine 5-oxide
CID 172528342
(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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-4,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581390

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Cc1ccc2c(n1)CCc1cnc(-c3[c-]c4ccccc4c(C(C)C)c3)cc1-2.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (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?
The InChIKey is DNNDTWHSPDRSOY-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H29N2.C13H24O2.Ir/c1-18(2)13-23-10-11-25-27-16-29(30-17-21(27)9-12-28(25)31-23)22-14-20-7-5-6-8-24(20)26(15-22)19(3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-11,15-19H,9,12-13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (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?
(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 has a molecular weight of 810.11 g/mol, XLogP of 11.05, 11 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-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 is sourced from PubChem (CID 171450465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).