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

C32H35IrN4O2S- — CID 159143144

IUPAC3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2nc3ccccc3nc2nc1-c1[c-]c2ccccc2s1.[Ir]
InChIInChI=1S/C19H11N4S.C13H24O2.Ir/c1-11-17(16-10-12-6-2-5-9-15(12)24-16)23-19-18(20-11)21-13-7-3-4-8-14(13)22-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-9H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;
InChIKeyZVNASRVYIGCPNO-UHFFFAOYSA-N
MW731.94 g/mol
LogP8.43
Rot. Bonds8

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

3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 159143144) has the molecular formula C32H35IrN4O2S- and a molecular weight of 731.94 g/mol. Its IUPAC name is 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID159143144
Molecular FormulaC32H35IrN4O2S-
Molecular Weight731.94 g/mol
Exact Mass732.21
IUPAC Name3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2nc3ccccc3nc2nc1-c1[c-]c2ccccc2s1.[Ir]
InChIInChI=1S/C19H11N4S.C13H24O2.Ir/c1-11-17(16-10-12-6-2-5-9-15(12)24-16)23-19-18(20-11)21-13-7-3-4-8-14(13)22-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-9H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;
InChIKeyZVNASRVYIGCPNO-UHFFFAOYSA-N
XLogP8.43
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 58.43
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-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 159143144) is 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1nc2nc3ccccc3nc2nc1-c1[c-]c2ccccc2s1.[Ir].
What is the InChIKey of 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is ZVNASRVYIGCPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N4S.C13H24O2.Ir/c1-11-17(16-10-12-6-2-5-9-15(12)24-16)23-19-18(20-11)21-13-7-3-4-8-14(13)22-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-9H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;.
What are the key properties of 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 731.94 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-1-benzothiophen-3-id-2-yl)-2-methylpyrazino[2,3-b]quinoxaline;3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 159143144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).