5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol

C40H38IrN3O2- — CID 59307621

IUPAC5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol
SMILESCC(CCCc1cccc[n+]1O)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.Oc1ccccc1.[Ir]
InChIInChI=1S/C34H32N3O.C6H6O.Ir/c1-34(21-10-16-31-15-8-9-22-37(31)38,23-27-17-19-32(35-25-27)29-11-4-2-5-12-29)24-28-18-20-33(36-26-28)30-13-6-3-7-14-30;7-6-4-2-1-3-5-6;/h2-9,11,13,15,17-20,22,25-26,38H,10,16,21,23-24H2,1H3;1-5,7H;/q-1;;
InChIKeyZSIXNSRDQKAGJI-UHFFFAOYSA-N
MW784.98 g/mol
LogP8.14
Rot. Bonds10

About 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol

5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol (PubChem CID 59307621) has the molecular formula C40H38IrN3O2- and a molecular weight of 784.98 g/mol. Its IUPAC name is 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol.

Molecular Properties

Compound Name5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol
PubChem CID59307621
Molecular FormulaC40H38IrN3O2-
Molecular Weight784.98 g/mol
Exact Mass785.26
IUPAC Name5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol
SMILESCC(CCCc1cccc[n+]1O)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.Oc1ccccc1.[Ir]
InChIInChI=1S/C34H32N3O.C6H6O.Ir/c1-34(21-10-16-31-15-8-9-22-37(31)38,23-27-17-19-32(35-25-27)29-11-4-2-5-12-29)24-28-18-20-33(36-26-28)30-13-6-3-7-14-30;7-6-4-2-1-3-5-6;/h2-9,11,13,15,17-20,22,25-26,38H,10,16,21,23-24H2,1H3;1-5,7H;/q-1;;
InChIKeyZSIXNSRDQKAGJI-UHFFFAOYSA-N
XLogP8.14
TPSA70.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;oxolane;platinum(2+);diphenoxide
CID 139135668
2,4-Ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
CID 139167926
Iridium(3+);tris(3-pyridin-2-ylphenol)
CID 22939729
2-Phenylphenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 57539638
2-[2-[6-(2,4-Difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]phenol;platinum
CID 57806364
Platinum;2-[2-[3-(6-pyridin-2-yl-2-pyridinyl)benzene-2-id-1-yl]propan-2-yl]phenol
CID 57806550
Platinum;2-[2-[6-(2,3,4-trifluoro-5-pyridin-2-ylbenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]phenol
CID 58004243
Bis(iridium);phenol;bis(2-phenylpyridine)
CID 58163256
Iridium;1-phenylbutane-1,3-diol;bis(2-phenylpyridine)
CID 58184636
Iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
CID 58203020
CID 58225115
CID 58225115

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol?
The IUPAC name of 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol (CID 59307621) is 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol.
What is the SMILES notation for 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol?
The canonical SMILES for 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol is CC(CCCc1cccc[n+]1O)(Cc1ccc(-c2[c-]cccc2)nc1)Cc1ccc(-c2[c-]cccc2)nc1.Oc1ccccc1.[Ir].
What is the InChIKey of 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol?
The InChIKey is ZSIXNSRDQKAGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N3O.C6H6O.Ir/c1-34(21-10-16-31-15-8-9-22-37(31)38,23-27-17-19-32(35-25-27)29-11-4-2-5-12-29)24-28-18-20-33(36-26-28)30-13-6-3-7-14-30;7-6-4-2-1-3-5-6;/h2-9,11,13,15,17-20,22,25-26,38H,10,16,21,23-24H2,1H3;1-5,7H;/q-1;;.
What are the key properties of 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol?
5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol has a molecular weight of 784.98 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-hydroxypyridin-1-ium-2-yl)-2-methyl-2-[(6-phenyl-3-pyridinyl)methyl]pentyl]-2-phenylpyridine;iridium;phenol is sourced from PubChem (CID 59307621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).