(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane

C45H69IrN2O2SSi2- — CID 176855309

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](CC(C)C)(CC(C)C)CC(C)C)sc2c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C32H45N2SSi2.C13H24O2.Ir/c1-21(2)17-37(18-22(3)4,19-23(5)6)32-24(7)29-31(35-32)30(34-20-33-29)26-15-25-13-11-12-14-27(25)28(16-26)36(8,9)10;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-14,16,20-23H,17-19H2,1-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJPCRQIVZFNGOOW-DZTQYQPZSA-N
MW950.51 g/mol
LogP12.66
Rot. Bonds16

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane (PubChem CID 176855309) has the molecular formula C45H69IrN2O2SSi2- and a molecular weight of 950.51 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
PubChem CID176855309
Molecular FormulaC45H69IrN2O2SSi2-
Molecular Weight950.51 g/mol
Exact Mass950.43
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](CC(C)C)(CC(C)C)CC(C)C)sc2c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C32H45N2SSi2.C13H24O2.Ir/c1-21(2)17-37(18-22(3)4,19-23(5)6)32-24(7)29-31(35-32)30(34-20-33-29)26-15-25-13-11-12-14-27(25)28(16-26)36(8,9)10;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-14,16,20-23H,17-19H2,1-10H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJPCRQIVZFNGOOW-DZTQYQPZSA-N
XLogP12.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.51
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855413
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-tris(2-methylpropyl)silane
CID 170660350
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
(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;iridium;trimethyl-[3-[8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]silane
CID 170932064
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 177073356
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4,4,7,7,9-hexamethyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678812
cyclohexyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-bis(2-methylpropyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660467
(Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane
CID 176751508
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane (CID 176855309) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c([Si](CC(C)C)(CC(C)C)CC(C)C)sc2c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane?
The InChIKey is JPCRQIVZFNGOOW-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H45N2SSi2.C13H24O2.Ir/c1-21(2)17-37(18-22(3)4,19-23(5)6)32-24(7)29-31(35-32)30(34-20-33-29)26-15-25-13-11-12-14-27(25)28(16-26)36(8,9)10;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-14,16,20-23H,17-19H2,1-10H3;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;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane has a molecular weight of 950.51 g/mol, XLogP of 12.66, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane is sourced from PubChem (CID 176855309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).