bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate

C72H90Cl2N8ORu2 — CID 50921461

IUPACbis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate
SMILESCCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.Cl[Ru+2].Cl[Ru+2].O
InChIInChI=1S/2C36H44N4.2ClH.H2O.2Ru/c2*1-9-21-22(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;;;;;/h2*17-20H,9-16H2,1-8H3;2*1H;1H2;;/q2*-2;;;;2*+3/p-2/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;
InChIKeyQSESYQSKFCLXPY-IVPJBWECSA-L
MW1356.61 g/mol
LogP19.12
Rot. Bonds16

About bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate

bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate (PubChem CID 50921461) has the molecular formula C72H90Cl2N8ORu2 and a molecular weight of 1356.61 g/mol. Its IUPAC name is bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate.

Molecular Properties

Compound Namebis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate
PubChem CID50921461
Molecular FormulaC72H90Cl2N8ORu2
Molecular Weight1356.61 g/mol
Exact Mass1356.47
IUPAC Namebis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate
SMILESCCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.Cl[Ru+2].Cl[Ru+2].O
InChIInChI=1S/2C36H44N4.2ClH.H2O.2Ru/c2*1-9-21-22(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;;;;;/h2*17-20H,9-16H2,1-8H3;2*1H;1H2;;/q2*-2;;;;2*+3/p-2/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;
InChIKeyQSESYQSKFCLXPY-IVPJBWECSA-L
XLogP19.12
TPSA139.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.61
LogP ≤ 519.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate?
The IUPAC name of bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate (CID 50921461) is bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate.
What is the SMILES notation for bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate?
The canonical SMILES for bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate is CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.Cl[Ru+2].Cl[Ru+2].O.
What is the InChIKey of bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate?
The InChIKey is QSESYQSKFCLXPY-IVPJBWECSA-L. The full InChI is InChI=1S/2C36H44N4.2ClH.H2O.2Ru/c2*1-9-21-22(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;;;;;/h2*17-20H,9-16H2,1-8H3;2*1H;1H2;;/q2*-2;;;;2*+3/p-2/b2*29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;.
What are the key properties of bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate?
bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate has a molecular weight of 1356.61 g/mol, XLogP of 19.12, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate is sourced from PubChem (CID 50921461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).