2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H49FIrN3O2- — CID 156665482

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2ccccc2)cc(F)c1-c1ncnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)n1.[Ir]
InChIInChI=1S/C30H25FN3.C13H24O2.Ir/c1-19-14-22(20-10-6-5-7-11-20)17-26(31)27(19)29-33-18-32-28(34-29)23-15-21-12-8-9-13-24(21)25(16-23)30(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16-18H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOYYHUAJKNOOFAF-DZTQYQPZSA-N
MW851.10 g/mol
LogP11.44
Rot. Bonds10

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665482) has the molecular formula C43H49FIrN3O2- and a molecular weight of 851.10 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665482
Molecular FormulaC43H49FIrN3O2-
Molecular Weight851.10 g/mol
Exact Mass851.34
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2ccccc2)cc(F)c1-c1ncnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)n1.[Ir]
InChIInChI=1S/C30H25FN3.C13H24O2.Ir/c1-19-14-22(20-10-6-5-7-11-20)17-26(31)27(19)29-33-18-32-28(34-29)23-15-21-12-8-9-13-24(21)25(16-23)30(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16-18H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOYYHUAJKNOOFAF-DZTQYQPZSA-N
XLogP11.44
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.10
LogP ≤ 511.44
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'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,6,7,8-tetrafluoroquinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760269
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-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-diphenylbismuthane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733449
2-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665418
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
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[2-methyl-5-[3-(trifluoromethyl)phenyl]thiophen-3-yl]pyrimidine;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;methane
CID 160741975
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665482) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(-c2ccccc2)cc(F)c1-c1ncnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)n1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is OYYHUAJKNOOFAF-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H25FN3.C13H24O2.Ir/c1-19-14-22(20-10-6-5-7-11-20)17-26(31)27(19)29-33-18-32-28(34-29)23-15-21-12-8-9-13-24(21)25(16-23)30(2,3)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16-18H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 851.10 g/mol, XLogP of 11.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-fluoro-6-methyl-4-phenylphenyl)-1,3,5-triazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).