CID 58471916

C48H42IrN5O — CID 58471916

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2ccncc2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3]
InChIInChI=1S/C27H19N3O.C21H23N2.Ir/c1-27(2)20-7-5-8-22-25(20)30(16-29(22)17-12-14-28-15-13-17)21-11-10-19-18-6-3-4-9-23(18)31-26(19)24(21)27;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;/h3-10,12-16H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyZXLDZDCJQGJAME-UHFFFAOYSA-N
MW897.12 g/mol
LogP12.41
Rot. Bonds5

About CID 58471916

CID 58471916 (PubChem CID 58471916) has the molecular formula C48H42IrN5O and a molecular weight of 897.12 g/mol.

Molecular Properties

Compound NameCID 58471916
PubChem CID58471916
Molecular FormulaC48H42IrN5O
Molecular Weight897.12 g/mol
Exact Mass897.30
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2ccncc2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3]
InChIInChI=1S/C27H19N3O.C21H23N2.Ir/c1-27(2)20-7-5-8-22-25(20)30(16-29(22)17-12-14-28-15-13-17)21-11-10-19-18-6-3-4-9-23(18)31-26(19)24(21)27;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;/h3-10,12-16H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyZXLDZDCJQGJAME-UHFFFAOYSA-N
XLogP12.41
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 58471916 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162494045
CID 162494045
CID 158857881
CID 158857881
CID 140637801
CID 140637801
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+);9-methyl-7-phenyl-8H-purin-8-ide
CID 58556384
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
CID 146934129
CID 146934129
CID 140637851
CID 140637851
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785
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
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659

Frequently Asked Questions

What is the IUPAC name of CID 58471916?
The IUPAC name of CID 58471916 (CID 58471916) is not available.
What is the SMILES notation for CID 58471916?
The canonical SMILES for CID 58471916 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2ccncc2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3].
What is the InChIKey of CID 58471916?
The InChIKey is ZXLDZDCJQGJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O.C21H23N2.Ir/c1-27(2)20-7-5-8-22-25(20)30(16-29(22)17-12-14-28-15-13-17)21-11-10-19-18-6-3-4-9-23(18)31-26(19)24(21)27;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;/h3-10,12-16H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471916?
CID 58471916 has a molecular weight of 897.12 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471916 is sourced from PubChem (CID 58471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).