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

C44H49F6IrN4O2- — CID 156629475

IUPAC7-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3c(C(C)(C)C)c2)c(C)c1.[Ir]
InChIInChI=1S/C31H25F6N4.C13H24O2.Ir/c1-15-11-16(2)22(17(3)12-15)24-23(19-13-18-9-7-8-10-20(18)21(14-19)29(4,5)6)38-27-28(39-24)41-26(31(35,36)37)25(40-27)30(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySMLBWKNHAUZBRS-DZTQYQPZSA-N
MW972.11 g/mol
LogP12.83
Rot. Bonds9

About 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

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 (PubChem CID 156629475) has the molecular formula C44H49F6IrN4O2- and a molecular weight of 972.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID156629475
Molecular FormulaC44H49F6IrN4O2-
Molecular Weight972.11 g/mol
Exact Mass972.34
IUPAC Name7-(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3c(C(C)(C)C)c2)c(C)c1.[Ir]
InChIInChI=1S/C31H25F6N4.C13H24O2.Ir/c1-15-11-16(2)22(17(3)12-15)24-23(19-13-18-9-7-8-10-20(18)21(14-19)29(4,5)6)38-27-28(39-24)41-26(31(35,36)37)25(40-27)30(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySMLBWKNHAUZBRS-DZTQYQPZSA-N
XLogP12.83
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.11
LogP ≤ 512.83
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

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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703204
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760223
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
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
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
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
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,9-dimethyl-2-(2-methylpropyl)thieno[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570366
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc2-c2[c-]c3ccccc3c(C(C)(C)C)c2)c(C)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is SMLBWKNHAUZBRS-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H25F6N4.C13H24O2.Ir/c1-15-11-16(2)22(17(3)12-15)24-23(19-13-18-9-7-8-10-20(18)21(14-19)29(4,5)6)38-27-28(39-24)41-26(31(35,36)37)25(40-27)30(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 972.11 g/mol, XLogP of 12.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156629475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).