(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride

C34H30Cl2P2Ru — CID 173284101

IUPAC(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride
SMILESCc1ccc(Pc2ccc3ccccc3c2-c2c(Pc3ccc(C)cc3)ccc3ccccc23)cc1.Cl.Cl.[Ru]
InChIInChI=1S/C34H28P2.2ClH.Ru/c1-23-11-17-27(18-12-23)35-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)36-28-19-13-24(2)14-20-28;;;/h3-22,35-36H,1-2H3;2*1H;
InChIKeyOVIGYKWJSRKILC-UHFFFAOYSA-N
MW672.54 g/mol
LogP8.38
Rot. Bonds5

About (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride

(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride (PubChem CID 173284101) has the molecular formula C34H30Cl2P2Ru and a molecular weight of 672.54 g/mol. Its IUPAC name is (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride.

Molecular Properties

Compound Name(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride
PubChem CID173284101
Molecular FormulaC34H30Cl2P2Ru
Molecular Weight672.54 g/mol
Exact Mass672.02
IUPAC Name(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride
SMILESCc1ccc(Pc2ccc3ccccc3c2-c2c(Pc3ccc(C)cc3)ccc3ccccc23)cc1.Cl.Cl.[Ru]
InChIInChI=1S/C34H28P2.2ClH.Ru/c1-23-11-17-27(18-12-23)35-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)36-28-19-13-24(2)14-20-28;;;/h3-22,35-36H,1-2H3;2*1H;
InChIKeyOVIGYKWJSRKILC-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.54
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride?
The IUPAC name of (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride (CID 173284101) is (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride.
What is the SMILES notation for (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride?
The canonical SMILES for (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride is Cc1ccc(Pc2ccc3ccccc3c2-c2c(Pc3ccc(C)cc3)ccc3ccccc23)cc1.Cl.Cl.[Ru].
What is the InChIKey of (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride?
The InChIKey is OVIGYKWJSRKILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28P2.2ClH.Ru/c1-23-11-17-27(18-12-23)35-31-21-15-25-7-3-5-9-29(25)33(31)34-30-10-6-4-8-26(30)16-22-32(34)36-28-19-13-24(2)14-20-28;;;/h3-22,35-36H,1-2H3;2*1H;.
What are the key properties of (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride?
(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride has a molecular weight of 672.54 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride is sourced from PubChem (CID 173284101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).