carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)

C37H44N4ORu — CID 10985209

IUPACcarbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[C-]#[O+].[Ru+2]
InChIInChI=1S/C36H44N4.CO.Ru/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-2;/h17-20H,9-16H2,1-8H3;;/q-2;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;
InChIKeyCRTFSNIGJRIMPF-YAJYDHHFSA-N
MW661.86 g/mol
LogP9.24
Rot. Bonds8

About carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)

carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+) (PubChem CID 10985209) has the molecular formula C37H44N4ORu and a molecular weight of 661.86 g/mol. Its IUPAC name is carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+).

Molecular Properties

Compound Namecarbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)
PubChem CID10985209
Molecular FormulaC37H44N4ORu
Molecular Weight661.86 g/mol
Exact Mass662.26
IUPAC Namecarbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[C-]#[O+].[Ru+2]
InChIInChI=1S/C36H44N4.CO.Ru/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-2;/h17-20H,9-16H2,1-8H3;;/q-2;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;
InChIKeyCRTFSNIGJRIMPF-YAJYDHHFSA-N
XLogP9.24
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)?
The IUPAC name of carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+) (CID 10985209) is carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+).
What is the SMILES notation for carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)?
The canonical SMILES for carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+) is CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[C-]#[O+].[Ru+2].
What is the InChIKey of carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)?
The InChIKey is CRTFSNIGJRIMPF-YAJYDHHFSA-N. The full InChI is InChI=1S/C36H44N4.CO.Ru/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-2;/h17-20H,9-16H2,1-8H3;;/q-2;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;.
What are the key properties of carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+)?
carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+) has a molecular weight of 661.86 g/mol, XLogP of 9.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(2+) is sourced from PubChem (CID 10985209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).