(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

C46H68IrNO2SSi- — CID 170660350

IUPAC(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
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(C(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C33H44NSSi.C13H24O2.Ir/c1-21(2)18-36(19-22(3)4,20-23(5)6)33-25(9)28-14-15-34-31(32(28)35-33)27-16-26-12-10-11-13-29(26)30(17-27)24(7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-15,17,21-24H,18-20H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBPQYFAWFPBZAMN-DZTQYQPZSA-N
MW919.42 g/mol
LogP13.84
Rot. Bonds16

About (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

(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 (PubChem CID 170660350) has the molecular formula C46H68IrNO2SSi- and a molecular weight of 919.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170660350
Molecular FormulaC46H68IrNO2SSi-
Molecular Weight919.42 g/mol
Exact Mass919.44
IUPAC Name(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
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(C(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C33H44NSSi.C13H24O2.Ir/c1-21(2)18-36(19-22(3)4,20-23(5)6)33-25(9)28-14-15-34-31(32(28)35-33)27-16-26-12-10-11-13-29(26)30(17-27)24(7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-15,17,21-24H,18-20H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBPQYFAWFPBZAMN-DZTQYQPZSA-N
XLogP13.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.42
LogP ≤ 513.84
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

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;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;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894
[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;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
[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
(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
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(4-trimethylsilylphenyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660461
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris[3,5-bis(2-methylpropyl)phenyl]-[3-methyl-7-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]thieno[2,3-c]pyridin-2-yl]silane
CID 170660320
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C(C)C)c3)nccc12.[Ir].
What is the InChIKey of (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?
The InChIKey is BPQYFAWFPBZAMN-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H44NSSi.C13H24O2.Ir/c1-21(2)18-36(19-22(3)4,20-23(5)6)33-25(9)28-14-15-34-31(32(28)35-33)27-16-26-12-10-11-13-29(26)30(17-27)24(7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-15,17,21-24H,18-20H2,1-9H3;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;[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-tris(2-methylpropyl)silane?
(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 has a molecular weight of 919.42 g/mol, XLogP of 13.84, 16 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;[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]-tris(2-methylpropyl)silane is sourced from PubChem (CID 170660350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).