iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)

C36H32IrN4 — CID 159158115

IUPACiridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)
SMILESCc1ccccc1-c1ncnc(-c2ccccc2)c1C.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.[Ir]
InChIInChI=1S/2C18H16N2.Ir/c2*1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;/h2*3-12H,1-2H3;
InChIKeyKKDKYEBNDLHEMY-UHFFFAOYSA-N
MW712.90 g/mol
LogP8.85
Rot. Bonds4

About iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)

iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine) (PubChem CID 159158115) has the molecular formula C36H32IrN4 and a molecular weight of 712.90 g/mol. Its IUPAC name is iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine).

Molecular Properties

Compound Nameiridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)
PubChem CID159158115
Molecular FormulaC36H32IrN4
Molecular Weight712.90 g/mol
Exact Mass713.23
IUPAC Nameiridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)
SMILESCc1ccccc1-c1ncnc(-c2ccccc2)c1C.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.[Ir]
InChIInChI=1S/2C18H16N2.Ir/c2*1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;/h2*3-12H,1-2H3;
InChIKeyKKDKYEBNDLHEMY-UHFFFAOYSA-N
XLogP8.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)?
The IUPAC name of iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine) (CID 159158115) is iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine).
What is the SMILES notation for iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)?
The canonical SMILES for iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine) is Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.[Ir].
What is the InChIKey of iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)?
The InChIKey is KKDKYEBNDLHEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N2.Ir/c2*1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;/h2*3-12H,1-2H3;.
What are the key properties of iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine)?
iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine) has a molecular weight of 712.90 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine) is sourced from PubChem (CID 159158115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).