bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium

C42H38IrN2O4S2-2 — CID 59748573

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium
SMILESC=C(C)C(=O)Oc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C16H22O4.2C13H8NS.Ir/c1-11(2)16(19)20-15-8-5-13(6-9-15)4-7-14(18)10-12(3)17;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-6,8-9,12,14,17-18H,1,4,7,10H2,2-3H3;2*1-8H;/q;2*-1;
InChIKeyAJNNWOSPRCQHCD-UHFFFAOYSA-N
MW891.13 g/mol
LogP9.76
Rot. Bonds9

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium (PubChem CID 59748573) has the molecular formula C42H38IrN2O4S2-2 and a molecular weight of 891.13 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium
PubChem CID59748573
Molecular FormulaC42H38IrN2O4S2-2
Molecular Weight891.13 g/mol
Exact Mass891.19
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium
SMILESC=C(C)C(=O)Oc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C16H22O4.2C13H8NS.Ir/c1-11(2)16(19)20-15-8-5-13(6-9-15)4-7-14(18)10-12(3)17;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-6,8-9,12,14,17-18H,1,4,7,10H2,2-3H3;2*1-8H;/q;2*-1;
InChIKeyAJNNWOSPRCQHCD-UHFFFAOYSA-N
XLogP9.76
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium (CID 59748573) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium is C=C(C)C(=O)Oc1ccc(CCC(O)CC(C)O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium?
The InChIKey is AJNNWOSPRCQHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.2C13H8NS.Ir/c1-11(2)16(19)20-15-8-5-13(6-9-15)4-7-14(18)10-12(3)17;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-6,8-9,12,14,17-18H,1,4,7,10H2,2-3H3;2*1-8H;/q;2*-1;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium has a molecular weight of 891.13 g/mol, XLogP of 9.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);[4-(3,5-dihydroxyhexyl)phenyl] 2-methylprop-2-enoate;iridium is sourced from PubChem (CID 59748573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).