5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C39H47IrN2O4- — CID 169043970

IUPAC5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)cc(-c2nc3oc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nc3o2)c1.[Ir]
InChIInChI=1S/C26H23N2O2.C13H24O2.Ir/c1-15-10-16(2)12-18(11-15)22-27-24-25(29-22)28-23(30-24)19-13-17-8-6-7-9-20(17)21(14-19)26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGCAGTBHYHXTGHN-DZTQYQPZSA-N
MW800.03 g/mol
LogP10.88
Rot. Bonds9

About 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 169043970) has the molecular formula C39H47IrN2O4- and a molecular weight of 800.03 g/mol. Its IUPAC name is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID169043970
Molecular FormulaC39H47IrN2O4-
Molecular Weight800.03 g/mol
Exact Mass800.32
IUPAC Name5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)cc(-c2nc3oc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nc3o2)c1.[Ir]
InChIInChI=1S/C26H23N2O2.C13H24O2.Ir/c1-15-10-16(2)12-18(11-15)22-27-24-25(29-22)28-23(30-24)19-13-17-8-6-7-9-20(17)21(14-19)26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGCAGTBHYHXTGHN-DZTQYQPZSA-N
XLogP10.88
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.03
LogP ≤ 510.88
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'}

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Related Compounds

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]selenazolo[5,4-d][1,3]selenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044041
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-diphenylimidazo[4,5-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044024
4-(1-benzofuran-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729408
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-methyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816532
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
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629497
[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-trimethylgermane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177122785
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
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-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 169043970) is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)cc(-c2nc3oc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nc3o2)c1.[Ir].
What is the InChIKey of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is GCAGTBHYHXTGHN-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H23N2O2.C13H24O2.Ir/c1-15-10-16(2)12-18(11-15)22-27-24-25(29-22)28-23(30-24)19-13-17-8-6-7-9-20(17)21(14-19)26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12,14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 800.03 g/mol, XLogP of 10.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3,5-dimethylphenyl)-[1,3]oxazolo[5,4-d][1,3]oxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 169043970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).