[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

C43H55F3IrNO2Si- — CID 164796384

IUPAC[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
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc2[Si](F)(F)F)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H31F3NSi.C13H24O2.Ir/c1-29(2,3)18-20-11-13-21(14-12-20)25-17-27(34-19-28(25)35(31,32)33)23-15-22-9-7-8-10-24(22)26(16-23)30(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17,19H,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMAXSZAKDDGTQKU-DZTQYQPZSA-N
MW895.21 g/mol
LogP12.18
Rot. Bonds11

About [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

[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 (PubChem CID 164796384) has the molecular formula C43H55F3IrNO2Si- and a molecular weight of 895.21 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164796384
Molecular FormulaC43H55F3IrNO2Si-
Molecular Weight895.21 g/mol
Exact Mass895.36
IUPAC Name[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
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc2[Si](F)(F)F)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H31F3NSi.C13H24O2.Ir/c1-29(2,3)18-20-11-13-21(14-12-20)25-17-27(34-19-28(25)35(31,32)33)23-15-22-9-7-8-10-24(22)26(16-23)30(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17,19H,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMAXSZAKDDGTQKU-DZTQYQPZSA-N
XLogP12.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.21
LogP ≤ 512.18
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': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-2,2,2-trifluoroethanone;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796419
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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluorophenyl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796386
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)-4-[4-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176786510
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160657
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(2,2-dimethylpropyl)thiophen-3-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796372
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]pyridine-3-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796362
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665514
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(2,2-dimethylpropyl)-6-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-2-methylthieno[2,3-f]isoquinoline;iridium
CID 165160639

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc2[Si](F)(F)F)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of [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?
The InChIKey is MAXSZAKDDGTQKU-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H31F3NSi.C13H24O2.Ir/c1-29(2,3)18-20-11-13-21(14-12-20)25-17-27(34-19-28(25)35(31,32)33)23-15-22-9-7-8-10-24(22)26(16-23)30(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17,19H,18H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [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?
[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 has a molecular weight of 895.21 g/mol, XLogP of 12.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164796384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).