4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C27H28F3IrN4O2S- — CID 156629483

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1nc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc2n1.[Ir]
InChIInChI=1S/C14H4F3N4S.C13H24O2.Ir/c15-11-12(16)20-13-10(18-11)9(19-14(17)21-13)8-5-6-3-1-2-4-7(6)22-8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHVPTUVGBMBHAGW-DZTQYQPZSA-N
MW721.82 g/mol
LogP7.39
Rot. Bonds8

About 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156629483) has the molecular formula C27H28F3IrN4O2S- and a molecular weight of 721.82 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156629483
Molecular FormulaC27H28F3IrN4O2S-
Molecular Weight721.82 g/mol
Exact Mass722.15
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1nc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc2n1.[Ir]
InChIInChI=1S/C14H4F3N4S.C13H24O2.Ir/c15-11-12(16)20-13-10(18-11)9(19-14(17)21-13)8-5-6-3-1-2-4-7(6)22-8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHVPTUVGBMBHAGW-DZTQYQPZSA-N
XLogP7.39
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 57.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156629483) is 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Fc1nc(-c2[c-]c3ccccc3s2)c2nc(F)c(F)nc2n1.[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is HVPTUVGBMBHAGW-DZTQYQPZSA-N. The full InChI is InChI=1S/C14H4F3N4S.C13H24O2.Ir/c15-11-12(16)20-13-10(18-11)9(19-14(17)21-13)8-5-6-3-1-2-4-7(6)22-8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-4H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 721.82 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-2,6,7-trifluoropteridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).