[4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate

C78H108O12P2Ru+2 — CID 138114782

About [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate

[4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate (PubChem CID 138114782) has the molecular formula C78H108O12P2Ru+2 and a molecular weight of 1400.73 g/mol. Its IUPAC name is [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate.

Molecular Properties

• Compound Name: [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate
• PubChem CID: 138114782
• Molecular Formula: C78H108O12P2Ru+2
• Molecular Weight: 1400.73 g/mol
• Exact Mass: 1400.63
• IUPAC Name: [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].COc1c(C(C)(C)C)cc([PH+](c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2ccc3c(c2-c2c([PH+](c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)ccc4c2OCO4)OCO3)cc1C(C)(C)C.[Ru+2]
• InChI: InChI=1S/C74H100O8P2.2C2H4O2.Ru/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24;2*1-2(3)4;/h29-40H,41-42H2,1-28H3;2*1H3,(H,3,4);/q;;;+2
• InChIKey: TZSINPYBMMRUEE-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 154.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.73
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate?

The IUPAC name of [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate (CID 138114782) is [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate.

What is the SMILES notation for [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate?

The canonical SMILES for [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate is CC(=O)[O-].CC(=O)[O-].COc1c(C(C)(C)C)cc([PH+](c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c2ccc3c(c2-c2c([PH+](c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)ccc4c2OCO4)OCO3)cc1C(C)(C)C.[Ru+2].

What is the InChIKey of [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate?

The InChIKey is TZSINPYBMMRUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H100O8P2.2C2H4O2.Ru/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24;2*1-2(3)4;/h29-40H,41-42H2,1-28H3;2*1H3,(H,3,4);/q;;;+2.

What are the key properties of [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate?

[4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate has a molecular weight of 1400.73 g/mol, XLogP of 13.72, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphaniumyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-ditert-butyl-4-methoxyphenyl)phosphanium;ruthenium(2+);diacetate is sourced from PubChem (CID 138114782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).