[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C45H60IrNO2SeSi- — CID 167427608

IUPAC[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.CC[Si](CC)(CC)c1ccc2c([se]c3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc32)c1C.[Ir]
InChIInChI=1S/C32H36NSeSi.C13H24O2.Ir/c1-8-35(9-2,10-3)28-16-15-25-26-17-18-33-29(31(26)34-30(25)21(28)4)23-19-22-13-11-12-14-24(22)27(20-23)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-18,20H,8-10H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYOVSVUPMIPYJAY-DZTQYQPZSA-N
MW946.24 g/mol
LogP12.25
Rot. Bonds12

About [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 167427608) has the molecular formula C45H60IrNO2SeSi- and a molecular weight of 946.24 g/mol. Its IUPAC name is [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID167427608
Molecular FormulaC45H60IrNO2SeSi-
Molecular Weight946.24 g/mol
Exact Mass947.32
IUPAC Name[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.CC[Si](CC)(CC)c1ccc2c([se]c3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc32)c1C.[Ir]
InChIInChI=1S/C32H36NSeSi.C13H24O2.Ir/c1-8-35(9-2,10-3)28-16-15-25-26-17-18-33-29(31(26)34-30(25)21(28)4)23-19-22-13-11-12-14-24(22)27(20-23)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-18,20H,8-10H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYOVSVUPMIPYJAY-DZTQYQPZSA-N
XLogP12.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.24
LogP ≤ 512.25
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'}

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160722
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-9-phenylphosphindolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172528301
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153439435
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 167427659
[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
1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 167427506
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
[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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 167427608) is [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.CC[Si](CC)(CC)c1ccc2c([se]c3c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc32)c1C.[Ir].
What is the InChIKey of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is YOVSVUPMIPYJAY-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H36NSeSi.C13H24O2.Ir/c1-8-35(9-2,10-3)28-16-15-25-26-17-18-33-29(31(26)34-30(25)21(28)4)23-19-22-13-11-12-14-24(22)27(20-23)32(5,6)7;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h11-18,20H,8-10H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 946.24 g/mol, XLogP of 12.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-[1]benzoselenolo[2,3-c]pyridin-7-yl]-triethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 167427608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).