copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)

C44H36CuN8 — CID 140777635

IUPACcopper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)
SMILESCc1cc(-c2ccccc2)nc(-c2nc(C)cc(-c3ccccc3)n2)n1.Cc1cc(-c2ccccc2)nc(-c2nc(C)cc(-c3ccccc3)n2)n1.[Cu]
InChIInChI=1S/2C22H18N4.Cu/c2*1-15-13-19(17-9-5-3-6-10-17)25-21(23-15)22-24-16(2)14-20(26-22)18-11-7-4-8-12-18;/h2*3-14H,1-2H3;
InChIKeyQPTYYOGBXDITMS-UHFFFAOYSA-N
MW740.37 g/mol
LogP9.77
Rot. Bonds6

About copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)

copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine) (PubChem CID 140777635) has the molecular formula C44H36CuN8 and a molecular weight of 740.37 g/mol. Its IUPAC name is copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine).

Molecular Properties

Compound Namecopper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)
PubChem CID140777635
Molecular FormulaC44H36CuN8
Molecular Weight740.37 g/mol
Exact Mass739.24
IUPAC Namecopper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)
SMILESCc1cc(-c2ccccc2)nc(-c2nc(C)cc(-c3ccccc3)n2)n1.Cc1cc(-c2ccccc2)nc(-c2nc(C)cc(-c3ccccc3)n2)n1.[Cu]
InChIInChI=1S/2C22H18N4.Cu/c2*1-15-13-19(17-9-5-3-6-10-17)25-21(23-15)22-24-16(2)14-20(26-22)18-11-7-4-8-12-18;/h2*3-14H,1-2H3;
InChIKeyQPTYYOGBXDITMS-UHFFFAOYSA-N
XLogP9.77
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.37
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)?
The IUPAC name of copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine) (CID 140777635) is copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine).
What is the SMILES notation for copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)?
The canonical SMILES for copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine) is Cc1cc(-c2ccccc2)nc(-c2nc(C)cc(-c3ccccc3)n2)n1.Cc1cc(-c2ccccc2)nc(-c2nc(C)cc(-c3ccccc3)n2)n1.[Cu].
What is the InChIKey of copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)?
The InChIKey is QPTYYOGBXDITMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18N4.Cu/c2*1-15-13-19(17-9-5-3-6-10-17)25-21(23-15)22-24-16(2)14-20(26-22)18-11-7-4-8-12-18;/h2*3-14H,1-2H3;.
What are the key properties of copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine)?
copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine) has a molecular weight of 740.37 g/mol, XLogP of 9.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)-6-phenylpyrimidine) is sourced from PubChem (CID 140777635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).