N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine

C118H95Ir4N16O2-4 — CID 162275097

IUPACN,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine
SMILESCCc1cccc(-c2[c-]cccc2)n1.Cc1cc(-c2[c-]ccc3ccccc23)nc(-c2[c-]ccc3ccccc23)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2nccc3ccccc23)c1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(CN(CCCN(Cc2ncc[n-]2)C[n+]2ccc[n-]2)Cc2ncc[n-]2)nc1
InChIInChI=1S/C26H17N.C25H17N2.C22H16N2O2.C21H25N9.C13H12N.C11H8N.4Ir/c1-18-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27-26(17-18)24-15-7-11-20-9-3-5-13-22(20)24;1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2-13,16-17H,1H3;2-15H,1H3;1-14,25-26H;1-3,5-11,14H,4,12-13,15-18H2;3-7,9-10H,2H2,1H3;1-6,8-9H;;;;/q-2;-1;;-2;2*-1;;;;+3
InChIKeyPZULYVFDZXKNKP-UHFFFAOYSA-N
MW2538.04 g/mol
LogP23.98
Rot. Bonds22

About N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine

N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine (PubChem CID 162275097) has the molecular formula C118H95Ir4N16O2-4 and a molecular weight of 2538.04 g/mol. Its IUPAC name is N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine.

Molecular Properties

Compound NameN,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine
PubChem CID162275097
Molecular FormulaC118H95Ir4N16O2-4
Molecular Weight2538.04 g/mol
Exact Mass2539.64
IUPAC NameN,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine
SMILESCCc1cccc(-c2[c-]cccc2)n1.Cc1cc(-c2[c-]ccc3ccccc23)nc(-c2[c-]ccc3ccccc23)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2nccc3ccccc23)c1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(CN(CCCN(Cc2ncc[n-]2)C[n+]2ccc[n-]2)Cc2ncc[n-]2)nc1
InChIInChI=1S/C26H17N.C25H17N2.C22H16N2O2.C21H25N9.C13H12N.C11H8N.4Ir/c1-18-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27-26(17-18)24-15-7-11-20-9-3-5-13-22(20)24;1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2-13,16-17H,1H3;2-15H,1H3;1-14,25-26H;1-3,5-11,14H,4,12-13,15-18H2;3-7,9-10H,2H2,1H3;1-6,8-9H;;;;/q-2;-1;;-2;2*-1;;;;+3
InChIKeyPZULYVFDZXKNKP-UHFFFAOYSA-N
XLogP23.98
TPSA222.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.04
LogP ≤ 523.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;2-imidazol-3-id-2-ylpyridine;hexakis(iridium);1,5-naphthyridin-4-ol;hexakis(1-phenylpyrazole);2-pyridin-2-ylbenzimidazol-1-ide;9-pyridin-2-yl-1H-carbazol-1-ide;quinolin-8-ol
CID 157058292
Tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);2-(methyliminomethyl)phenol;2-phenylpyridine;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 157371103
1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;heptakis(iridium);2-(5-methylpyrazol-2-id-3-yl)pyridine;1,5-naphthyridin-4-ol;heptakis(1-phenylpyrazole);2-pyrazol-2-ium-1-id-2-ylpyridine;2-pyridin-2-ylbenzimidazol-1-ide;9-pyridin-2-yl-1H-carbazol-1-ide;quinolin-8-ol
CID 157577449
CID 157617296
CID 157617296
CID 158431192
CID 158431192
CID 159096807
CID 159096807
4-Hydroxypent-3-en-2-one;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);methanone;5-methyl-2-phenylquinoline;osmium;bis(1-phenylisoquinoline);platinum;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 159376167
2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);5-methyl-2-phenylpyridine;1-phenylisoquinoline;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 159471047
2-[4-tert-butyl-6-[4-tert-butyl-6-(8H-naphthalen-8-id-1-yl)-2-pyridinyl]-2-pyridinyl]phenol;2-(2,4-difluorobenzene-6-id-1-yl)-6-[2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]propan-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-[2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]propan-2-yl]pyridine;2-[6-[3-[2-(dimethylamino)phenyl]benzene-2-id-1-yl]-2-pyridinyl]phenol;2-[6-[6-(8H-naphthalen-8-id-1-yl)-2-pyridinyl]-2-pyridinyl]phenol;platinum;tris(platinum(2+))
CID 159624539
Tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);2-hydroxybenzaldehyde;tetrakis(iridium);2-(methyliminomethyl)phenol;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-[tri(pyrazol-1-yl)methyl]pyrazole
CID 159944180
CID 159980703
CID 159980703
CID 160370143
CID 160370143

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine?
The IUPAC name of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine (CID 162275097) is N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine.
What is the SMILES notation for N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine?
The canonical SMILES for N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine is CCc1cccc(-c2[c-]cccc2)n1.Cc1cc(-c2[c-]ccc3ccccc23)nc(-c2[c-]ccc3ccccc23)c1.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2nccc3ccccc23)c1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(CN(CCCN(Cc2ncc[n-]2)C[n+]2ccc[n-]2)Cc2ncc[n-]2)nc1.
What is the InChIKey of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine?
The InChIKey is PZULYVFDZXKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N.C25H17N2.C22H16N2O2.C21H25N9.C13H12N.C11H8N.4Ir/c1-18-16-25(23-14-6-10-19-8-2-4-12-21(19)23)27-26(17-18)24-15-7-11-20-9-3-5-13-22(20)24;1-17-14-20(24-22-8-4-2-6-18(22)10-12-26-24)16-21(15-17)25-23-9-5-3-7-19(23)11-13-27-25;25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2-13,16-17H,1H3;2-15H,1H3;1-14,25-26H;1-3,5-11,14H,4,12-13,15-18H2;3-7,9-10H,2H2,1H3;1-6,8-9H;;;;/q-2;-1;;-2;2*-1;;;;+3.
What are the key properties of N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine?
N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine has a molecular weight of 2538.04 g/mol, XLogP of 23.98, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(imidazol-3-id-2-ylmethyl)-N'-(pyrazol-2-ium-1-id-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-ethyl-6-phenylpyridine;2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;tris(iridium);iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine;2-phenylpyridine is sourced from PubChem (CID 162275097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).