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

C74H104O6P2Ru+2 — CID 178183986

IUPAC[2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].COc1cccc([PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(OC)cccc1[PH+](c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ru+2]
InChIInChI=1S/C70H96O2P2.2C2H4O2.Ru/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24;2*1-2(3)4;/h27-44H,1-26H3;2*1H3,(H,3,4);/q;;;+2
InChIKeyMYPRLSGONFWHMN-UHFFFAOYSA-N
MW1252.66 g/mol
LogP14.24
Rot. Bonds9

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

[2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate (PubChem CID 178183986) has the molecular formula C74H104O6P2Ru+2 and a molecular weight of 1252.66 g/mol. Its IUPAC name is [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate.

Molecular Properties

Compound Name[2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate
PubChem CID178183986
Molecular FormulaC74H104O6P2Ru+2
Molecular Weight1252.66 g/mol
Exact Mass1252.63
IUPAC Name[2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].COc1cccc([PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(OC)cccc1[PH+](c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ru+2]
InChIInChI=1S/C70H96O2P2.2C2H4O2.Ru/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24;2*1-2(3)4;/h27-44H,1-26H3;2*1H3,(H,3,4);/q;;;+2
InChIKeyMYPRLSGONFWHMN-UHFFFAOYSA-N
XLogP14.24
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.66
LogP ≤ 514.24
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-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate?
The IUPAC name of [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate (CID 178183986) is [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate.
What is the SMILES notation for [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate?
The canonical SMILES for [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].COc1cccc([PH+](c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1-c1c(OC)cccc1[PH+](c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ru+2].
What is the InChIKey of [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate?
The InChIKey is MYPRLSGONFWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H96O2P2.2C2H4O2.Ru/c1-63(2,3)45-33-46(64(4,5)6)38-53(37-45)73(54-39-47(65(7,8)9)34-48(40-54)66(10,11)12)59-31-27-29-57(71-25)61(59)62-58(72-26)30-28-32-60(62)74(55-41-49(67(13,14)15)35-50(42-55)68(16,17)18)56-43-51(69(19,20)21)36-52(44-56)70(22,23)24;2*1-2(3)4;/h27-44H,1-26H3;2*1H3,(H,3,4);/q;;;+2.
What are the key properties of [2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate?
[2-[2-bis(3,5-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate has a molecular weight of 1252.66 g/mol, XLogP of 14.24, 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-ditert-butylphenyl)phosphaniumyl-6-methoxyphenyl]-3-methoxyphenyl]-bis(3,5-ditert-butylphenyl)phosphanium;ruthenium(2+);diacetate is sourced from PubChem (CID 178183986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).