bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol

C65H75Ir2N8O2- — CID 160566482

IUPACbis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol
SMILESCC(O)CC(C)O.[C-]#[N+]c1cc(CC(C)C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C)c(CC(C)C)c1.[C-]#[N+]c1cc(CC(C)C)c(-n2c(-c3ccccc3)nnc2-c2ccccc2C)c(CC(C)C)c1.[Ir].[Ir]
InChIInChI=1S/C30H32N4.C30H31N4.C5H12O2.2Ir/c2*1-20(2)16-24-18-26(31-6)19-25(17-21(3)4)28(24)34-29(23-13-8-7-9-14-23)32-33-30(34)27-15-11-10-12-22(27)5;1-4(6)3-5(2)7;;/h7-15,18-21H,16-17H2,1-5H3;7-13,15,18-21H,16-17H2,1-5H3;4-7H,3H2,1-2H3;;/q;-1;;;
InChIKeyYIYLNQWKQAACLN-UHFFFAOYSA-N
MW1384.80 g/mol
LogP15.65
Rot. Bonds16

About bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol

bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol (PubChem CID 160566482) has the molecular formula C65H75Ir2N8O2- and a molecular weight of 1384.80 g/mol. Its IUPAC name is bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol.

Molecular Properties

Compound Namebis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol
PubChem CID160566482
Molecular FormulaC65H75Ir2N8O2-
Molecular Weight1384.80 g/mol
Exact Mass1385.53
IUPAC Namebis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol
SMILESCC(O)CC(C)O.[C-]#[N+]c1cc(CC(C)C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C)c(CC(C)C)c1.[C-]#[N+]c1cc(CC(C)C)c(-n2c(-c3ccccc3)nnc2-c2ccccc2C)c(CC(C)C)c1.[Ir].[Ir]
InChIInChI=1S/C30H32N4.C30H31N4.C5H12O2.2Ir/c2*1-20(2)16-24-18-26(31-6)19-25(17-21(3)4)28(24)34-29(23-13-8-7-9-14-23)32-33-30(34)27-15-11-10-12-22(27)5;1-4(6)3-5(2)7;;/h7-15,18-21H,16-17H2,1-5H3;7-13,15,18-21H,16-17H2,1-5H3;4-7H,3H2,1-2H3;;/q;-1;;;
InChIKeyYIYLNQWKQAACLN-UHFFFAOYSA-N
XLogP15.65
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.80
LogP ≤ 515.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol with MolForge

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Related Compounds

3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pentane-2,4-diol
CID 159381878
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pent-2-ene-2,4-diol
CID 162287288
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
tris(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;4-(4-isocyano-2,6-dimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;4-(3-isocyano-2,4,6-trimethylphenyl)-3-phenyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 158978418
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol
CID 162152962
3-(2,5-dimethylphenyl)-4-[4-ethyl-2,6-bis(2-methylpropyl)phenyl]-5-phenyl-1,2,4-triazole
CID 131982359
ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol
CID 59512734
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
CID 161210926

Frequently Asked Questions

What is the IUPAC name of bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol?
The IUPAC name of bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol (CID 160566482) is bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol.
What is the SMILES notation for bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol?
The canonical SMILES for bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol is CC(O)CC(C)O.[C-]#[N+]c1cc(CC(C)C)c(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C)c(CC(C)C)c1.[C-]#[N+]c1cc(CC(C)C)c(-n2c(-c3ccccc3)nnc2-c2ccccc2C)c(CC(C)C)c1.[Ir].[Ir].
What is the InChIKey of bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol?
The InChIKey is YIYLNQWKQAACLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4.C30H31N4.C5H12O2.2Ir/c2*1-20(2)16-24-18-26(31-6)19-25(17-21(3)4)28(24)34-29(23-13-8-7-9-14-23)32-33-30(34)27-15-11-10-12-22(27)5;1-4(6)3-5(2)7;;/h7-15,18-21H,16-17H2,1-5H3;7-13,15,18-21H,16-17H2,1-5H3;4-7H,3H2,1-2H3;;/q;-1;;;.
What are the key properties of bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol?
bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol has a molecular weight of 1384.80 g/mol, XLogP of 15.65, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol is sourced from PubChem (CID 160566482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).