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

C45H54F3IrN2O3- — CID 156665274

IUPAC6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)cc1-c1ccc2nc(CC(C)(C)C(F)(F)F)oc2c1.[Ir]
InChIInChI=1S/C32H30F3N2O.C13H24O2.Ir/c1-19-18-36-27(22-13-20-9-7-8-10-23(20)25(14-22)30(2,3)4)16-24(19)21-11-12-26-28(15-21)38-29(37-26)17-31(5,6)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-16,18H,17H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBKCUUHNNPYYDLA-DZTQYQPZSA-N
MW920.15 g/mol
LogP13.11
Rot. Bonds11

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

6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665274) has the molecular formula C45H54F3IrN2O3- and a molecular weight of 920.15 g/mol. Its IUPAC name is 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 Name6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665274
Molecular FormulaC45H54F3IrN2O3-
Molecular Weight920.15 g/mol
Exact Mass920.37
IUPAC Name6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)cc1-c1ccc2nc(CC(C)(C)C(F)(F)F)oc2c1.[Ir]
InChIInChI=1S/C32H30F3N2O.C13H24O2.Ir/c1-19-18-36-27(22-13-20-9-7-8-10-23(20)25(14-22)30(2,3)4)16-24(19)21-11-12-26-28(15-21)38-29(37-26)17-31(5,6)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-16,18H,17H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBKCUUHNNPYYDLA-DZTQYQPZSA-N
XLogP13.11
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.15
LogP ≤ 513.11
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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

US9714221, Example 192
CID 130233229
2-(2-fluorobenzyl)-N-[2-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816611
6-Methyl-2-pyridin-2-yl-benzooxazole
CID 646454
N-[4-(5,6-Dimethyl-benzooxazol-2-yl)-phenyl]-nicotinamide
CID 645992
2-(2-fluorobenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790318
2-(2-fluorobenzyl)-N-methyl-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24791770
3-(4-Methoxyphenyl)-1-(4-((6-methylbenzo[d]oxazol-2-yl)methyl)piperazin-1-yl)-3-phenylpropan-1-one
CID 53316459
3-(4-Fluorophenyl)-1-(4-((6-methylbenzo[d]oxazol-2-yl)methyl)piperazin-1-yl)-3-phenylpropan-1-one
CID 53324408
4-(1,3-Benzoxazol-2-yl)quinoline
CID 618687
4-ethyl-3-[2-[3-(pyridin-2-ylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 68209164
[4-[6-[(6,7-Dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol
CID 90117727
1-[3-(1,3-benzoxazol-6-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335176

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665274) is 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)cc1-c1ccc2nc(CC(C)(C)C(F)(F)F)oc2c1.[Ir].
What is the InChIKey of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 BKCUUHNNPYYDLA-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H30F3N2O.C13H24O2.Ir/c1-19-18-36-27(22-13-20-9-7-8-10-23(20)25(14-22)30(2,3)4)16-24(19)21-11-12-26-28(15-21)38-29(37-26)17-31(5,6)32(33,34)35;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-16,18H,17H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 920.15 g/mol, XLogP of 13.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methyl-4-pyridinyl]-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 156665274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).