iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole

C47H37IrN9O2-2 — CID 157112009

IUPACiridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
SMILESC.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C17H12N3O.C12H9N3.CH4.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;/h2*2-9,11H,1H3;1-8H,(H,14,15);1H4;/q2*-1;;;
InChIKeyRUTMIIYJIPKDHB-UHFFFAOYSA-N
MW952.09 g/mol
LogP10.02
Rot. Bonds5

About iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole

iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole (PubChem CID 157112009) has the molecular formula C47H37IrN9O2-2 and a molecular weight of 952.09 g/mol. Its IUPAC name is iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Nameiridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
PubChem CID157112009
Molecular FormulaC47H37IrN9O2-2
Molecular Weight952.09 g/mol
Exact Mass952.27
IUPAC Nameiridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole
SMILESC.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C17H12N3O.C12H9N3.CH4.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;/h2*2-9,11H,1H3;1-8H,(H,14,15);1H4;/q2*-1;;;
InChIKeyRUTMIIYJIPKDHB-UHFFFAOYSA-N
XLogP10.02
TPSA121.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.09
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole (CID 157112009) is iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole is C.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.COc1c[c-]c(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is RUTMIIYJIPKDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N3O.C12H9N3.CH4.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;/h2*2-9,11H,1H3;1-8H,(H,14,15);1H4;/q2*-1;;;.
What are the key properties of iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole?
iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 952.09 g/mol, XLogP of 10.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;methane;bis(2-(4-methoxy-2H-naphthalen-2-id-1-yl)benzotriazole);2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 157112009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).