5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H51F3IrN3O3- — CID 156665316

IUPAC5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4oc(CC(C)(C)C(F)(F)F)nc4c3)cnn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H27F3N3O.C13H24O2.Ir/c1-28(2,3)23-13-20(12-19-8-6-7-9-22(19)23)24-15-21(17-34-36-24)18-10-11-26-25(14-18)35-27(37-26)16-29(4,5)30(31,32)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-15,17H,16H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNTSUGCGEBMADPF-DZTQYQPZSA-N
MW907.11 g/mol
LogP12.20
Rot. Bonds11

About 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665316) has the molecular formula C43H51F3IrN3O3- and a molecular weight of 907.11 g/mol. Its IUPAC name is 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665316
Molecular FormulaC43H51F3IrN3O3-
Molecular Weight907.11 g/mol
Exact Mass907.35
IUPAC Name5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4oc(CC(C)(C)C(F)(F)F)nc4c3)cnn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H27F3N3O.C13H24O2.Ir/c1-28(2,3)23-13-20(12-19-8-6-7-9-22(19)23)24-15-21(17-34-36-24)18-10-11-26-25(14-18)35-27(37-26)16-29(4,5)30(31,32)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-15,17H,16H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyNTSUGCGEBMADPF-DZTQYQPZSA-N
XLogP12.20
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.11
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
CID 70681688
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
2-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]acetic acid
CID 70692257
3-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
CID 70694327
3-[(5-Trifluoromethyl-2-benzoxazolyl)methyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 15133833
[4-Oxo-3-(5-phenyl-benzooxazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133837
2-Isopentyl-5-(pyridin-4-yl)benzo[d]oxazole
CID 118864102
2-(1,3-Dimethylbutyl)-5-(4-pyridinyl)benzoxazole
CID 118864139
2-(Cyclopentylmethyl)-5-(4-pyridinyl)benzoxazole
CID 118864171
2-(2-Cyclopentylethyl)-5-(4-pyridinyl)benzoxazole
CID 118864142
US10035777, Example 86
CID 118864278
2-(1-Benzyl-3-(4-(trifluoromethyl)phenyl)-1h-pyrazol-4-yl)-5-methylbenzo[d]oxazole
CID 175684562

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665316) is 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3ccc4oc(CC(C)(C)C(F)(F)F)nc4c3)cnn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is NTSUGCGEBMADPF-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H27F3N3O.C13H24O2.Ir/c1-28(2,3)23-13-20(12-19-8-6-7-9-22(19)23)24-15-21(17-34-36-24)18-10-11-26-25(14-18)35-27(37-26)16-29(4,5)30(31,32)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-15,17H,16H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 907.11 g/mol, XLogP of 12.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridazin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).