(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium

C43H52IrNO2SSi- — CID 176584008

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium
SMILESCC(C)(C)Cc1ccc2c(c1)-c1c(-c3nc4ccccc4s3)[c-]c3ccccc3c1[Si]2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H28NSSi.C13H24O2.Ir/c1-30(2,3)18-19-14-15-26-22(16-19)27-23(29-31-24-12-8-9-13-25(24)32-29)17-20-10-6-7-11-21(20)28(27)33(26,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16H,18H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMNGWUEBMIZKCJC-DZTQYQPZSA-N
MW867.26 g/mol
LogP11.18
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium (PubChem CID 176584008) has the molecular formula C43H52IrNO2SSi- and a molecular weight of 867.26 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium
PubChem CID176584008
Molecular FormulaC43H52IrNO2SSi-
Molecular Weight867.26 g/mol
Exact Mass867.31
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium
SMILESCC(C)(C)Cc1ccc2c(c1)-c1c(-c3nc4ccccc4s3)[c-]c3ccccc3c1[Si]2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H28NSSi.C13H24O2.Ir/c1-30(2,3)18-19-14-15-26-22(16-19)27-23(29-31-24-12-8-9-13-25(24)32-29)17-20-10-6-7-11-21(20)28(27)33(26,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16H,18H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMNGWUEBMIZKCJC-DZTQYQPZSA-N
XLogP11.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.26
LogP ≤ 511.18
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
CID 172520325
CID 172520325
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-methylpyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729350
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
(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
2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-trifluorosilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796384
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796323
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium (CID 176584008) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium is CC(C)(C)Cc1ccc2c(c1)-c1c(-c3nc4ccccc4s3)[c-]c3ccccc3c1[Si]2(C)C.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;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium?
The InChIKey is MNGWUEBMIZKCJC-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H28NSSi.C13H24O2.Ir/c1-30(2,3)18-19-14-15-26-22(16-19)27-23(29-31-24-12-8-9-13-25(24)32-29)17-20-10-6-7-11-21(20)28(27)33(26,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-16H,18H2,1-5H3;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;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium has a molecular weight of 867.26 g/mol, XLogP of 11.18, 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-hydroxynon-5-en-4-one;2-[8-(2,2-dimethylpropyl)-11,11-dimethyl-5H-naphtho[1,2-b][1]benzosilol-5-id-6-yl]-1,3-benzothiazole;iridium is sourced from PubChem (CID 176584008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).