2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium

C33H29BrN6Ru — CID 20704991

IUPAC2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCc1ccnc(-c2cc(CCBr)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C13H13BrN2.2C10H8N2.Ru/c1-10-3-6-15-12(8-10)13-9-11(2-5-14)4-7-16-13;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-4,6-9H,2,5H2,1H3;2*1-8H;
InChIKeyICMXNBBXQDRHLP-UHFFFAOYSA-N
MW690.61 g/mol
LogP7.67
Rot. Bonds5

About 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium

2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 20704991) has the molecular formula C33H29BrN6Ru and a molecular weight of 690.61 g/mol. Its IUPAC name is 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound Name2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID20704991
Molecular FormulaC33H29BrN6Ru
Molecular Weight690.61 g/mol
Exact Mass690.07
IUPAC Name2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCc1ccnc(-c2cc(CCBr)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C13H13BrN2.2C10H8N2.Ru/c1-10-3-6-15-12(8-10)13-9-11(2-5-14)4-7-16-13;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-4,6-9H,2,5H2,1H3;2*1-8H;
InChIKeyICMXNBBXQDRHLP-UHFFFAOYSA-N
XLogP7.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.61
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59651145
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
4-methyl-2-pyridin-2-ylpyridine
CID 11019291
2-(4-methyl-2-pyridinyl)-6-pyridin-2-ylpyridine
CID 66821845
2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethanol
CID 14324169
iron(3+);tris(2-(4-methyl-2-pyridinyl)-4-(2-pyridin-4-ylethyl)pyridine)
CID 175883888
2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine
CID 159642899
4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoic acid;molecular fluorine;molecular iodine;bis(2-pyridin-2-ylpyridine);ruthenium(1+);tetrafluoro-(tetrafluoro-λ5-phosphanyl)-λ5-phosphane
CID 161329789
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
CID 159427339
CID 159427339
(2S)-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butan-2-ol
CID 86336472
N-[isocyanomethoxy-[5-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]pentoxy]phosphanyl]-N-propan-2-ylpropan-2-amine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59639264

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium (CID 20704991) is 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium is Cc1ccnc(-c2cc(CCBr)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is ICMXNBBXQDRHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2.2C10H8N2.Ru/c1-10-3-6-15-12(8-10)13-9-11(2-5-14)4-7-16-13;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3-4,6-9H,2,5H2,1H3;2*1-8H;.
What are the key properties of 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium?
2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 690.61 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethyl)-2-pyridinyl]-4-methylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 20704991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).