(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium

C41H48IrNO3- — CID 176851677

IUPAC(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium
SMILESCC(C)(C)Cc1cc(-c2nccc3c2-c2ccccc2C3=O)[c-]c2ccccc12.CCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C27H22NO.C14H26O2.Ir/c1-27(2,3)16-19-15-18(14-17-8-4-5-9-20(17)19)25-24-21-10-6-7-11-22(21)26(29)23(24)12-13-28-25;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-13,15H,16H2,1-3H3;10-11,15H,6-9H2,1-5H3;/q-1;;/b;12-10-;
InChIKeyCFGLNYJCLQFMLW-YESGYARDSA-N
MW795.06 g/mol
LogP10.76
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium

(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium (PubChem CID 176851677) has the molecular formula C41H48IrNO3- and a molecular weight of 795.06 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium
PubChem CID176851677
Molecular FormulaC41H48IrNO3-
Molecular Weight795.06 g/mol
Exact Mass795.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium
SMILESCC(C)(C)Cc1cc(-c2nccc3c2-c2ccccc2C3=O)[c-]c2ccccc12.CCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C27H22NO.C14H26O2.Ir/c1-27(2,3)16-19-15-18(14-17-8-4-5-9-20(17)19)25-24-21-10-6-7-11-22(21)26(29)23(24)12-13-28-25;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-13,15H,16H2,1-3H3;10-11,15H,6-9H2,1-5H3;/q-1;;/b;12-10-;
InChIKeyCFGLNYJCLQFMLW-YESGYARDSA-N
XLogP10.76
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 510.76
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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
(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
tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)
CID 158678695
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 153455561
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[3,2-c]pyridine 1-oxide
CID 172528314
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,2-dimethylpropyl)-9-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-3-oxa-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene;iridium
CID 170545498
CID 170659169
CID 170659169
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-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-hydroxynon-5-en-4-one;iridium
CID 171581248
CID 167365929
CID 167365929

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium (CID 176851677) is (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium is CC(C)(C)Cc1cc(-c2nccc3c2-c2ccccc2C3=O)[c-]c2ccccc12.CCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium?
The InChIKey is CFGLNYJCLQFMLW-YESGYARDSA-N. The full InChI is InChI=1S/C27H22NO.C14H26O2.Ir/c1-27(2,3)16-19-15-18(14-17-8-4-5-9-20(17)19)25-24-21-10-6-7-11-22(21)26(29)23(24)12-13-28-25;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-13,15H,16H2,1-3H3;10-11,15H,6-9H2,1-5H3;/q-1;;/b;12-10-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium?
(Z)-3,7-diethyl-6-hydroxy-3-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium has a molecular weight of 795.06 g/mol, XLogP of 10.76, 9 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-methylnon-5-en-4-one;1-[4-(2,2-dimethylpropyl)-1H-naphthalen-1-id-2-yl]indeno[1,2-c]pyridin-5-one;iridium is sourced from PubChem (CID 176851677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).