3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C36H42IrN5O2- — CID 156629425

IUPAC3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nnc3nc4ccccc4nc3n2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C23H18N5.C13H24O2.Ir/c1-23(2,3)17-13-15(12-14-8-4-5-9-16(14)17)20-26-21-22(28-27-20)25-19-11-7-6-10-18(19)24-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIZDFMOCXIJCUBM-DZTQYQPZSA-N
MW768.98 g/mol
LogP8.75
Rot. Bonds8

About 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629425) has the molecular formula C36H42IrN5O2- and a molecular weight of 768.98 g/mol. Its IUPAC name is 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629425
Molecular FormulaC36H42IrN5O2-
Molecular Weight768.98 g/mol
Exact Mass769.30
IUPAC Name3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nnc3nc4ccccc4nc3n2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C23H18N5.C13H24O2.Ir/c1-23(2,3)17-13-15(12-14-8-4-5-9-16(14)17)20-26-21-22(28-27-20)25-19-11-7-6-10-18(19)24-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIZDFMOCXIJCUBM-DZTQYQPZSA-N
XLogP8.75
TPSA101.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.98
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629425) is 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nnc3nc4ccccc4nc3n2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is IZDFMOCXIJCUBM-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H18N5.C13H24O2.Ir/c1-23(2,3)17-13-15(12-14-8-4-5-9-16(14)17)20-26-21-22(28-27-20)25-19-11-7-6-10-18(19)24-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-11,13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 768.98 g/mol, XLogP of 8.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).