acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium

C56H58O4P2Ru+2 — CID 164887013

IUPACacetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium
SMILESCC(=O)O.CC(=O)O.Cc1cc(C)cc([PH+](c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c([PH+](c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1.[Ru]
InChIInChI=1S/C52H48P2.2C2H4O2.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;2*1-2(3)4;/h9-32H,1-8H3;2*1H3,(H,3,4);/p+2
InChIKeyHDUAMHMUQGCXCT-UHFFFAOYSA-P
MW958.09 g/mol
LogP11.29
Rot. Bonds7

About acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium

acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium (PubChem CID 164887013) has the molecular formula C56H58O4P2Ru+2 and a molecular weight of 958.09 g/mol. Its IUPAC name is acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium.

Molecular Properties

Compound Nameacetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium
PubChem CID164887013
Molecular FormulaC56H58O4P2Ru+2
Molecular Weight958.09 g/mol
Exact Mass958.28
IUPAC Nameacetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium
SMILESCC(=O)O.CC(=O)O.Cc1cc(C)cc([PH+](c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c([PH+](c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1.[Ru]
InChIInChI=1S/C52H48P2.2C2H4O2.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;2*1-2(3)4;/h9-32H,1-8H3;2*1H3,(H,3,4);/p+2
InChIKeyHDUAMHMUQGCXCT-UHFFFAOYSA-P
XLogP11.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.09
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium?
The IUPAC name of acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium (CID 164887013) is acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium.
What is the SMILES notation for acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium?
The canonical SMILES for acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium is CC(=O)O.CC(=O)O.Cc1cc(C)cc([PH+](c2cc(C)cc(C)c2)c2ccc3ccccc3c2-c2c([PH+](c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)ccc3ccccc23)c1.[Ru].
What is the InChIKey of acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium?
The InChIKey is HDUAMHMUQGCXCT-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H48P2.2C2H4O2.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;2*1-2(3)4;/h9-32H,1-8H3;2*1H3,(H,3,4);/p+2.
What are the key properties of acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium?
acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium has a molecular weight of 958.09 g/mol, XLogP of 11.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium is sourced from PubChem (CID 164887013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).