iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione

C45H46IrN6O2 — CID 25032664

IUPACiridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1ccc2nn(-c3cccc4ccccc34)nc2c1.Cc1ccc2nn(-c3cccc4ccccc34)nc2c1.[Ir]
InChIInChI=1S/2C17H13N3.C11H20O2.Ir/c2*1-12-9-10-15-16(11-12)19-20(18-15)17-8-4-6-13-5-2-3-7-14(13)17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-11H,1H3;7H2,1-6H3;
InChIKeyPZJMHGOORQNLDJ-UHFFFAOYSA-N
MW895.12 g/mol
LogP10.37
Rot. Bonds4

About iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione

iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 25032664) has the molecular formula C45H46IrN6O2 and a molecular weight of 895.12 g/mol. Its IUPAC name is iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Nameiridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID25032664
Molecular FormulaC45H46IrN6O2
Molecular Weight895.12 g/mol
Exact Mass895.33
IUPAC Nameiridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1ccc2nn(-c3cccc4ccccc34)nc2c1.Cc1ccc2nn(-c3cccc4ccccc34)nc2c1.[Ir]
InChIInChI=1S/2C17H13N3.C11H20O2.Ir/c2*1-12-9-10-15-16(11-12)19-20(18-15)17-8-4-6-13-5-2-3-7-14(13)17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-11H,1H3;7H2,1-6H3;
InChIKeyPZJMHGOORQNLDJ-UHFFFAOYSA-N
XLogP10.37
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.12
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2,2-diphenylpropanamide
CID 23098158
2-methoxy-N-(2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 1336954
2-methoxy-3-methyl-N-(2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 4244782
(E)-3-(furan-2-yl)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)prop-2-enamide
CID 1047504
N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)-2,2-diphenylacetamide
CID 23096402
N-(4-methylnaphthalen-1-yl)-N-(4-methylphenyl)-2-naphthalen-1-ylbenzotriazol-5-amine
CID 118429864
N-(2-naphthalen-1-ylbenzotriazol-5-yl)furan-2-carboxamide
CID 1362350
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-naphthalen-1-ylbenzotriazol-5-yl)acetamide
CID 3525566
7-methyl-2,13-dinaphthalen-1-yl-18-(trifluoromethyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16(21),17,19-decaene
CID 58462179
7-methyl-2,13-dinaphthalen-1-yl-19-(trifluoromethyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),6,8,11,14,16(21),17,19-decaene
CID 58462211
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
5-chloro-2-methoxy-N-(6-methyl-2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
CID 22781544

Frequently Asked Questions

What is the IUPAC name of iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione (CID 25032664) is iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cc1ccc2nn(-c3cccc4ccccc34)nc2c1.Cc1ccc2nn(-c3cccc4ccccc34)nc2c1.[Ir].
What is the InChIKey of iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is PZJMHGOORQNLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N3.C11H20O2.Ir/c2*1-12-9-10-15-16(11-12)19-20(18-15)17-8-4-6-13-5-2-3-7-14(13)17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-11H,1H3;7H2,1-6H3;.
What are the key properties of iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione?
iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 895.12 g/mol, XLogP of 10.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(5-methyl-2-naphthalen-1-ylbenzotriazole);2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 25032664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).