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

C30H32IrN5O2S- — CID 156629465

IUPAC3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nnc3nc4ccccc4nc3n2)sc2ccccc12
InChIInChI=1S/C17H8N5S.C13H24O2.Ir/c1-4-8-13-10(5-1)9-14(23-13)15-20-16-17(22-21-15)19-12-7-3-2-6-11(12)18-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWFTWDYGMWWETDQ-DZTQYQPZSA-N
MW718.90 g/mol
LogP7.52
Rot. Bonds8

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

3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629465) has the molecular formula C30H32IrN5O2S- and a molecular weight of 718.90 g/mol. Its IUPAC name is 3-(3H-1-benzothiophen-3-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-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629465
Molecular FormulaC30H32IrN5O2S-
Molecular Weight718.90 g/mol
Exact Mass719.19
IUPAC Name3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nnc3nc4ccccc4nc3n2)sc2ccccc12
InChIInChI=1S/C17H8N5S.C13H24O2.Ir/c1-4-8-13-10(5-1)9-14(23-13)15-20-16-17(22-21-15)19-12-7-3-2-6-11(12)18-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyWFTWDYGMWWETDQ-DZTQYQPZSA-N
XLogP7.52
TPSA101.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3H-1-benzothiophen-3-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-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629465) is 3-(3H-1-benzothiophen-3-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-(3H-1-benzothiophen-3-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-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2nnc3nc4ccccc4nc3n2)sc2ccccc12.
What is the InChIKey of 3-(3H-1-benzothiophen-3-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 WFTWDYGMWWETDQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C17H8N5S.C13H24O2.Ir/c1-4-8-13-10(5-1)9-14(23-13)15-20-16-17(22-21-15)19-12-7-3-2-6-11(12)18-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-8H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 3-(3H-1-benzothiophen-3-id-2-yl)-[1,2,4]triazino[5,6-b]quinoxaline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
3-(3H-1-benzothiophen-3-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 718.90 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-1-benzothiophen-3-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 156629465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).