[2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate

C50H56O6P2Ru+2 — CID 138115063

IUPAC[2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].COc1cccc([PH+](c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1-c1c(OC)cccc1[PH+](c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.[Ru+2]
InChIInChI=1S/C46H48O2P2.2C2H4O2.Ru/c1-29-17-30(2)22-37(21-29)49(38-23-31(3)18-32(4)24-38)43-15-11-13-41(47-9)45(43)46-42(48-10)14-12-16-44(46)50(39-25-33(5)19-34(6)26-39)40-27-35(7)20-36(8)28-40;2*1-2(3)4;/h11-28H,1-10H3;2*1H3,(H,3,4);/q;;;+2
InChIKeyOSAVHRNXJVTRTO-UHFFFAOYSA-N
MW916.01 g/mol
LogP6.33
Rot. Bonds9

About [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate

[2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate (PubChem CID 138115063) has the molecular formula C50H56O6P2Ru+2 and a molecular weight of 916.01 g/mol. Its IUPAC name is [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate.

Molecular Properties

Compound Name[2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate
PubChem CID138115063
Molecular FormulaC50H56O6P2Ru+2
Molecular Weight916.01 g/mol
Exact Mass916.26
IUPAC Name[2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].COc1cccc([PH+](c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1-c1c(OC)cccc1[PH+](c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.[Ru+2]
InChIInChI=1S/C46H48O2P2.2C2H4O2.Ru/c1-29-17-30(2)22-37(21-29)49(38-23-31(3)18-32(4)24-38)43-15-11-13-41(47-9)45(43)46-42(48-10)14-12-16-44(46)50(39-25-33(5)19-34(6)26-39)40-27-35(7)20-36(8)28-40;2*1-2(3)4;/h11-28H,1-10H3;2*1H3,(H,3,4);/q;;;+2
InChIKeyOSAVHRNXJVTRTO-UHFFFAOYSA-N
XLogP6.33
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.01
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate?
The IUPAC name of [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate (CID 138115063) is [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate.
What is the SMILES notation for [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate?
The canonical SMILES for [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].COc1cccc([PH+](c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1-c1c(OC)cccc1[PH+](c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.[Ru+2].
What is the InChIKey of [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate?
The InChIKey is OSAVHRNXJVTRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48O2P2.2C2H4O2.Ru/c1-29-17-30(2)22-37(21-29)49(38-23-31(3)18-32(4)24-38)43-15-11-13-41(47-9)45(43)46-42(48-10)14-12-16-44(46)50(39-25-33(5)19-34(6)26-39)40-27-35(7)20-36(8)28-40;2*1-2(3)4;/h11-28H,1-10H3;2*1H3,(H,3,4);/q;;;+2.
What are the key properties of [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate?
[2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate has a molecular weight of 916.01 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(3,5-dimethylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium(2+);diacetate is sourced from PubChem (CID 138115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).