iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide

C42H36IrN6OS-2 — CID 164890161

IUPACiridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide
SMILESO=C(CCSCc1cccnc1)NCc1ccc(-c2ccccn2)nc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H20N4OS.2C11H8N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-9H;/q;2*-1;
InChIKeyYTBXELRAESBPDG-UHFFFAOYSA-N
MW865.08 g/mol
LogP8.57
Rot. Bonds10

About iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide

iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide (PubChem CID 164890161) has the molecular formula C42H36IrN6OS-2 and a molecular weight of 865.08 g/mol. Its IUPAC name is iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Nameiridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide
PubChem CID164890161
Molecular FormulaC42H36IrN6OS-2
Molecular Weight865.08 g/mol
Exact Mass865.23
IUPAC Nameiridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide
SMILESO=C(CCSCc1cccnc1)NCc1ccc(-c2ccccn2)nc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H20N4OS.2C11H8N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-9H;/q;2*-1;
InChIKeyYTBXELRAESBPDG-UHFFFAOYSA-N
XLogP8.57
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.08
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide?
The IUPAC name of iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide (CID 164890161) is iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide?
The canonical SMILES for iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide is O=C(CCSCc1cccnc1)NCc1ccc(-c2ccccn2)nc1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide?
The InChIKey is YTBXELRAESBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS.2C11H8N.Ir/c25-20(8-11-26-15-17-4-3-9-21-12-17)24-14-16-6-7-19(23-13-16)18-5-1-2-10-22-18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-7,9-10,12-13H,8,11,14-15H2,(H,24,25);2*1-6,8-9H;/q;2*-1;.
What are the key properties of iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide?
iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide has a molecular weight of 865.08 g/mol, XLogP of 8.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-phenylpyridine);3-(pyridin-3-ylmethylsulfanyl)-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 164890161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).