acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)

C38H35N5Ru+3 — CID 160957643

IUPACacetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)
SMILESCC#N.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.[Ru+3]
InChIInChI=1S/2C18H16N2.C2H3N.Ru/c2*1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-2-3;/h2*3-12H,1-2H3;1H3;/q;;;+3
InChIKeySWPGOTXPVYSPPU-UHFFFAOYSA-N
MW662.80 g/mol
LogP9.38
Rot. Bonds4

About acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)

acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+) (PubChem CID 160957643) has the molecular formula C38H35N5Ru+3 and a molecular weight of 662.80 g/mol. Its IUPAC name is acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+).

Molecular Properties

Compound Nameacetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)
PubChem CID160957643
Molecular FormulaC38H35N5Ru+3
Molecular Weight662.80 g/mol
Exact Mass663.19
IUPAC Nameacetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)
SMILESCC#N.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.[Ru+3]
InChIInChI=1S/2C18H16N2.C2H3N.Ru/c2*1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-2-3;/h2*3-12H,1-2H3;1H3;/q;;;+3
InChIKeySWPGOTXPVYSPPU-UHFFFAOYSA-N
XLogP9.38
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)?
The IUPAC name of acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+) (CID 160957643) is acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+).
What is the SMILES notation for acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)?
The canonical SMILES for acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+) is CC#N.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.Cc1ccccc1-c1ncnc(-c2ccccc2)c1C.[Ru+3].
What is the InChIKey of acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)?
The InChIKey is SWPGOTXPVYSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N2.C2H3N.Ru/c2*1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-2-3;/h2*3-12H,1-2H3;1H3;/q;;;+3.
What are the key properties of acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+)?
acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+) has a molecular weight of 662.80 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine);ruthenium(3+) is sourced from PubChem (CID 160957643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).