acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium

C48H50O4P2Ru+2 — CID 164887014

IUPACacetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium
SMILESCC(=O)O.CC(=O)O.[Ru].c1ccc([PH+](c2ccccc2)c2ccc3c(c2-c2c([PH+](c4ccccc4)c4ccccc4)ccc4c2CCCC4)CCCC3)cc1
InChIInChI=1S/C44H40P2.2C2H4O2.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2(3)4;/h1-12,19-26,29-32H,13-18,27-28H2;2*1H3,(H,3,4);/p+2
InChIKeyBWYPLACAJUYPKL-UHFFFAOYSA-P
MW853.94 g/mol
LogP8.27
Rot. Bonds7

About acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium

acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium (PubChem CID 164887014) has the molecular formula C48H50O4P2Ru+2 and a molecular weight of 853.94 g/mol. Its IUPAC name is acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium.

Molecular Properties

Compound Nameacetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium
PubChem CID164887014
Molecular FormulaC48H50O4P2Ru+2
Molecular Weight853.94 g/mol
Exact Mass854.22
IUPAC Nameacetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium
SMILESCC(=O)O.CC(=O)O.[Ru].c1ccc([PH+](c2ccccc2)c2ccc3c(c2-c2c([PH+](c4ccccc4)c4ccccc4)ccc4c2CCCC4)CCCC3)cc1
InChIInChI=1S/C44H40P2.2C2H4O2.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2(3)4;/h1-12,19-26,29-32H,13-18,27-28H2;2*1H3,(H,3,4);/p+2
InChIKeyBWYPLACAJUYPKL-UHFFFAOYSA-P
XLogP8.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.94
LogP ≤ 58.27
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-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium?
The IUPAC name of acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium (CID 164887014) is acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium.
What is the SMILES notation for acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium?
The canonical SMILES for acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium is CC(=O)O.CC(=O)O.[Ru].c1ccc([PH+](c2ccccc2)c2ccc3c(c2-c2c([PH+](c4ccccc4)c4ccccc4)ccc4c2CCCC4)CCCC3)cc1.
What is the InChIKey of acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium?
The InChIKey is BWYPLACAJUYPKL-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H40P2.2C2H4O2.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2(3)4;/h1-12,19-26,29-32H,13-18,27-28H2;2*1H3,(H,3,4);/p+2.
What are the key properties of acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium?
acetic acid;[1-(2-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium has a molecular weight of 853.94 g/mol, XLogP of 8.27, 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-diphenylphosphaniumyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]-diphenylphosphanium;ruthenium is sourced from PubChem (CID 164887014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).