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

C36H48F3IrN2O2- — CID 153484611

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(CC(C)(C)C(F)(F)F)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C23H24F3N2.C13H24O2.Ir/c1-21(2,3)19-11-16(10-15-8-6-7-9-18(15)19)20-12-17(27-14-28-20)13-22(4,5)23(24,25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCRWCKCBLJOYALU-DZTQYQPZSA-N
MW790.00 g/mol
LogP10.39
Rot. Bonds10

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 153484611) has the molecular formula C36H48F3IrN2O2- and a molecular weight of 790.00 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID153484611
Molecular FormulaC36H48F3IrN2O2-
Molecular Weight790.00 g/mol
Exact Mass790.33
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(CC(C)(C)C(F)(F)F)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C23H24F3N2.C13H24O2.Ir/c1-21(2,3)19-11-16(10-15-8-6-7-9-18(15)19)20-12-17(27-14-28-20)13-22(4,5)23(24,25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCRWCKCBLJOYALU-DZTQYQPZSA-N
XLogP10.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.00
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[5-(7,8-Dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-[2-(trifluoromethyl)phenyl]octan-4-one
CID 123557455
1-[5-(7,8-Dihydroquinazolin-4-ylmethyl)cyclooctyl]-8-(3-fluoro-2-methylphenyl)octan-4-one
CID 123673940
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153428524
CID 153466597
CID 153466597
4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484534
(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153484576
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153484628
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760277
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665438
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665461
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665480
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
CID 159762437

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 153484611) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(CC(C)(C)C(F)(F)F)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is CRWCKCBLJOYALU-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H24F3N2.C13H24O2.Ir/c1-21(2,3)19-11-16(10-15-8-6-7-9-18(15)19)20-12-17(27-14-28-20)13-22(4,5)23(24,25)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-9,11-12,14H,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 790.00 g/mol, XLogP of 10.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 153484611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).