1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine

C29H26IrNO2S- — CID 58084656

IUPAC1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
SMILESOC(CC(O)c1ccccc1)c1ccccc1.[CH2-]c1c(-c2ccccn2)sc2ccccc12.[Ir]
InChIInChI=1S/C15H16O2.C14H10NS.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10-11-6-2-3-8-13(11)16-14(10)12-7-4-5-9-15-12;/h1-10,14-17H,11H2;2-9H,1H2;/q;-1;
InChIKeyPYNRSQRMROYANX-UHFFFAOYSA-N
MW644.82 g/mol
LogP6.99
Rot. Bonds5

About 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine

1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine (PubChem CID 58084656) has the molecular formula C29H26IrNO2S- and a molecular weight of 644.82 g/mol. Its IUPAC name is 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine.

Molecular Properties

Compound Name1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
PubChem CID58084656
Molecular FormulaC29H26IrNO2S-
Molecular Weight644.82 g/mol
Exact Mass645.13
IUPAC Name1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine
SMILESOC(CC(O)c1ccccc1)c1ccccc1.[CH2-]c1c(-c2ccccn2)sc2ccccc12.[Ir]
InChIInChI=1S/C15H16O2.C14H10NS.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10-11-6-2-3-8-13(11)16-14(10)12-7-4-5-9-15-12;/h1-10,14-17H,11H2;2-9H,1H2;/q;-1;
InChIKeyPYNRSQRMROYANX-UHFFFAOYSA-N
XLogP6.99
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine with MolForge

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Related Compounds

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1-Benzo[b]thiophen-3-yl-3-(4-quinolin-6-yl-piperazin-1-yl)-propan-1-ol
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1-Benzo[b]thiophen-3-yl-3-(4-quinolin-5-yl-piperazin-1-yl)-propan-1-ol
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1-(1-Benzothiophen-3-yl)-3-(4-quinolin-4-ylpiperazin-1-yl)propan-1-ol
CID 10296991
1-Benzo[b]thiophen-3-yl-3-(4-quinolin-3-yl-piperazin-1-yl)-propan-1-ol
CID 10916460
Isoquinolin-1-yl(thiophen-2-yl)methanol
CID 2999753
[2-(1-Benzothiophen-2-yl)-3-pyridinyl]methanol
CID 46228243
[4-(1-Benzothien-7-yl)-2-pyridinyl]methanol
CID 28465214
[4-(1-Benzothien-2-yl)-2-pyridinyl]methanol
CID 39814985
[2-(2-Dimethylamino-ethyl)-benzo[b]thiophen-3-yl]-(2-fluoro-pyridin-3-yl)-methanol
CID 58591576
1-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(5-fluoro-2-pyridinyl)ethanol
CID 69654092

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
The IUPAC name of 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine (CID 58084656) is 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine.
What is the SMILES notation for 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
The canonical SMILES for 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine is OC(CC(O)c1ccccc1)c1ccccc1.[CH2-]c1c(-c2ccccn2)sc2ccccc12.[Ir].
What is the InChIKey of 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
The InChIKey is PYNRSQRMROYANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C14H10NS.Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10-11-6-2-3-8-13(11)16-14(10)12-7-4-5-9-15-12;/h1-10,14-17H,11H2;2-9H,1H2;/q;-1;.
What are the key properties of 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine?
1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine has a molecular weight of 644.82 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpropane-1,3-diol;iridium;2-(3-methanidyl-1-benzothiophen-2-yl)pyridine is sourced from PubChem (CID 58084656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).