carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine

C27H25Cl2N3Ru-2 — CID 23525103

IUPACcarbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine
SMILESCC(C)=C=C=[Ru](Cl)Cl.[CH3-].[c-]1ccc(-c2ccncc2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C11H8N.C10H8N2.C5H6.CH3.2ClH.Ru/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-4-5(2)3;;;;/h2-9H;1-8H;2-3H3;1H3;2*1H;/q-1;;;-1;;;+2/p-2
InChIKeyVSJQAHHFHNVMHM-UHFFFAOYSA-L
MW563.49 g/mol
LogP7.58
Rot. Bonds2

About carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine

carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine (PubChem CID 23525103) has the molecular formula C27H25Cl2N3Ru-2 and a molecular weight of 563.49 g/mol. Its IUPAC name is carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namecarbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine
PubChem CID23525103
Molecular FormulaC27H25Cl2N3Ru-2
Molecular Weight563.49 g/mol
Exact Mass563.05
IUPAC Namecarbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine
SMILESCC(C)=C=C=[Ru](Cl)Cl.[CH3-].[c-]1ccc(-c2ccncc2)cc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C11H8N.C10H8N2.C5H6.CH3.2ClH.Ru/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-4-5(2)3;;;;/h2-9H;1-8H;2-3H3;1H3;2*1H;/q-1;;;-1;;;+2/p-2
InChIKeyVSJQAHHFHNVMHM-UHFFFAOYSA-L
XLogP7.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine?
The IUPAC name of carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine (CID 23525103) is carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine.
What is the SMILES notation for carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine?
The canonical SMILES for carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine is CC(C)=C=C=[Ru](Cl)Cl.[CH3-].[c-]1ccc(-c2ccncc2)cc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine?
The InChIKey is VSJQAHHFHNVMHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N.C10H8N2.C5H6.CH3.2ClH.Ru/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-4-5(2)3;;;;/h2-9H;1-8H;2-3H3;1H3;2*1H;/q-1;;;-1;;;+2/p-2.
What are the key properties of carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine?
carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine has a molecular weight of 563.49 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichloro(3-methylbuta-1,2-dienylidene)ruthenium;4-phenylpyridine;4-pyridin-4-ylpyridine is sourced from PubChem (CID 23525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).