(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane

C53H60IrNO2Si- — CID 176585723

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c1C(C)(C)C2(C)C.[Ir]
InChIInChI=1S/C40H36NSi.C13H24O2.Ir/c1-28-33-24-16-15-17-29(33)27-34-36(28)39(2,3)40(4,5)37-35(25-26-41-38(34)37)42(30-18-9-6-10-19-30,31-20-11-7-12-21-31)32-22-13-8-14-23-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-26H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWKTPUZGOBADTHN-DZTQYQPZSA-N
MW963.37 g/mol
LogP10.82
Rot. Bonds11

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane (PubChem CID 176585723) has the molecular formula C53H60IrNO2Si- and a molecular weight of 963.37 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
PubChem CID176585723
Molecular FormulaC53H60IrNO2Si-
Molecular Weight963.37 g/mol
Exact Mass963.40
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c1C(C)(C)C2(C)C.[Ir]
InChIInChI=1S/C40H36NSi.C13H24O2.Ir/c1-28-33-24-16-15-17-29(33)27-34-36(28)39(2,3)40(4,5)37-35(25-26-41-38(34)37)42(30-18-9-6-10-19-30,31-20-11-7-12-21-31)32-22-13-8-14-23-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-26H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWKTPUZGOBADTHN-DZTQYQPZSA-N
XLogP10.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.37
LogP ≤ 510.82
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-ide;iridium
CID 176585562
CID 176812452
CID 176812452
CID 176585647
CID 176585647
CID 176812392
CID 176812392
CID 166496784
CID 166496784
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylsilane;iridium
CID 170932116
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
CID 177095973
CID 177095973
CID 170660536
CID 170660536
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane (CID 176585723) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c1C(C)(C)C2(C)C.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane?
The InChIKey is WKTPUZGOBADTHN-DZTQYQPZSA-N. The full InChI is InChI=1S/C40H36NSi.C13H24O2.Ir/c1-28-33-24-16-15-17-29(33)27-34-36(28)39(2,3)40(4,5)37-35(25-26-41-38(34)37)42(30-18-9-6-10-19-30,31-20-11-7-12-21-31)32-22-13-8-14-23-32;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-26H,1-5H3;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;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane has a molecular weight of 963.37 g/mol, XLogP of 10.82, 11 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-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane is sourced from PubChem (CID 176585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).