iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide

C46H34IrN9O2- — CID 25033565

IUPACiridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
SMILESCOc1ccc(-n2nc3ccccc3n2)c2ccccc12.COc1ccc(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/2C17H13N3O.C12H8N3.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*2-11H,1H3;1-8H;/q;;-1;
InChIKeyVNWRWWZYDJUXQY-UHFFFAOYSA-N
MW937.06 g/mol
LogP9.42
Rot. Bonds5

About iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide

iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 25033565) has the molecular formula C46H34IrN9O2- and a molecular weight of 937.06 g/mol. Its IUPAC name is iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

Compound Nameiridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
PubChem CID25033565
Molecular FormulaC46H34IrN9O2-
Molecular Weight937.06 g/mol
Exact Mass937.25
IUPAC Nameiridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide
SMILESCOc1ccc(-n2nc3ccccc3n2)c2ccccc12.COc1ccc(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/2C17H13N3O.C12H8N3.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*2-11H,1H3;1-8H;/q;;-1;
InChIKeyVNWRWWZYDJUXQY-UHFFFAOYSA-N
XLogP9.42
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.06
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

9-Methoxy-2-methyl-5-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)pyrazolo[1,5-c]quinazoline
CID 53323881
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CID 118243861
8-Methoxy-1-(4-methoxyphenyl)-2-methyl-7-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinoline
CID 177652224
8-methoxy-2-methyl-7-(1-methylpyrazol-4-yl)-1-[(1S)-1-phenylethyl]imidazo[4,5-c]quinoline
CID 177656323
8-methoxy-2-methyl-7-(1-methylpyrazol-4-yl)-1-[(1R)-1-phenylethyl]imidazo[4,5-c]quinoline
CID 177657136
7,10-dimethoxy-3-phenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57730117
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471937
12-[4-[3-Fluoro-2-(2-methoxy-6-phenylphenyl)phenyl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 167048552
7-Fluoro-3,6,11,11-tetramethyl-6-phenyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17(25),18(22),19,23,27(31),28-undecaene
CID 175989066
(6R)-6-(cyclohexatrienyl)-24-fluoro-3,6,11,11-tetramethyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
CID 176852444
24-Fluoro-3,6,11,11-tetramethyl-6-phenyl-26-oxa-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
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4-Methoxynaphthylazobenzimidazole
CID 129788167

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?
The IUPAC name of iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide (CID 25033565) is iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide.
What is the SMILES notation for iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?
The canonical SMILES for iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide is COc1ccc(-n2nc3ccccc3n2)c2ccccc12.COc1ccc(-n2nc3ccccc3n2)c2ccccc12.[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?
The InChIKey is VNWRWWZYDJUXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N3O.C12H8N3.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*2-11H,1H3;1-8H;/q;;-1;.
What are the key properties of iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide?
iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 937.06 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole);2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 25033565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).