CID 140637879

C44H43IrN6 — CID 140637879

IUPAC—
SMILESCC(C)N1C=NN(c2[c-]ccc3c4ccccc4n(-c4ccccc4)c23)[CH-]1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C23H20N4.C21H23N2.Ir/c1-17(2)25-15-24-26(16-25)22-14-8-12-20-19-11-6-7-13-21(19)27(23(20)22)18-9-4-3-5-10-18;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-13,15-17H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyGPJGRMLDBDTTGM-UHFFFAOYSA-N
MW848.09 g/mol
LogP10.76
Rot. Bonds7

About CID 140637879

CID 140637879 (PubChem CID 140637879) has the molecular formula C44H43IrN6 and a molecular weight of 848.09 g/mol.

Molecular Properties

Compound NameCID 140637879
PubChem CID140637879
Molecular FormulaC44H43IrN6
Molecular Weight848.09 g/mol
Exact Mass848.32
IUPAC Name—
SMILESCC(C)N1C=NN(c2[c-]ccc3c4ccccc4n(-c4ccccc4)c23)[CH-]1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C23H20N4.C21H23N2.Ir/c1-17(2)25-15-24-26(16-25)22-14-8-12-20-19-11-6-7-13-21(19)27(23(20)22)18-9-4-3-5-10-18;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-13,15-17H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyGPJGRMLDBDTTGM-UHFFFAOYSA-N
XLogP10.76
TPSA41.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.09
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 146934129
CID 146934129
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CID 158857881
CID 140637851
CID 140637851
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);3-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-2H-carbazol-2-ide
CID 140810179
tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);bis(iridium);bis(2-(3-methyl-2H-imidazol-2-id-1-yl)-9-phenyl-3H-carbazol-3-ide)
CID 159178169
CID 140637801
CID 140637801
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
tris(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);tris(iridium);9-phenylpyrido[2,3-b]indole;9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole;6-propan-2-yl-9-(3-propan-2-ylbenzene-6-id-1-yl)pyrido[2,3-b]indole
CID 160572398
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
iridium(3+);tris(1-phenyl-2-phenylimidazole)
CID 58401377
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384

Frequently Asked Questions

What is the IUPAC name of CID 140637879?
The IUPAC name of CID 140637879 (CID 140637879) is not available.
What is the SMILES notation for CID 140637879?
The canonical SMILES for CID 140637879 is CC(C)N1C=NN(c2[c-]ccc3c4ccccc4n(-c4ccccc4)c23)[CH-]1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of CID 140637879?
The InChIKey is GPJGRMLDBDTTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4.C21H23N2.Ir/c1-17(2)25-15-24-26(16-25)22-14-8-12-20-19-11-6-7-13-21(19)27(23(20)22)18-9-4-3-5-10-18;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-13,15-17H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 140637879?
CID 140637879 has a molecular weight of 848.09 g/mol, XLogP of 10.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140637879 is sourced from PubChem (CID 140637879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).