acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)

C46H35N5Ru+3 — CID 160966921

IUPACacetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)
SMILESCC#N.[Ru+3].c1ccc(-c2ncnc(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2ncnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/2C22H16N2.C2H3N.Ru/c2*1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-2-3;/h2*1-16H;1H3;/q;;;+3
InChIKeySXSYYQRJMWWHMQ-UHFFFAOYSA-N
MW758.89 g/mol
LogP11.48
Rot. Bonds6

About acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)

acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine) (PubChem CID 160966921) has the molecular formula C46H35N5Ru+3 and a molecular weight of 758.89 g/mol. Its IUPAC name is acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine).

Molecular Properties

Compound Nameacetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)
PubChem CID160966921
Molecular FormulaC46H35N5Ru+3
Molecular Weight758.89 g/mol
Exact Mass759.19
IUPAC Nameacetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)
SMILESCC#N.[Ru+3].c1ccc(-c2ncnc(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2ncnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/2C22H16N2.C2H3N.Ru/c2*1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-2-3;/h2*1-16H;1H3;/q;;;+3
InChIKeySXSYYQRJMWWHMQ-UHFFFAOYSA-N
XLogP11.48
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.89
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)?
The IUPAC name of acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine) (CID 160966921) is acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine).
What is the SMILES notation for acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)?
The canonical SMILES for acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine) is CC#N.[Ru+3].c1ccc(-c2ncnc(-c3ccccc3)c2-c2ccccc2)cc1.c1ccc(-c2ncnc(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)?
The InChIKey is SXSYYQRJMWWHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16N2.C2H3N.Ru/c2*1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-2-3;/h2*1-16H;1H3;/q;;;+3.
What are the key properties of acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine)?
acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine) has a molecular weight of 758.89 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ruthenium(3+);bis(4,5,6-triphenylpyrimidine) is sourced from PubChem (CID 160966921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).