3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)

C29H23ClN7OOs — CID 176846052

IUPAC3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)
SMILESCc1ccnc(-c2[c-]ccc(C(=O)Cl)c2)c1.[Os+].c1ccc(-n2cccn2)nc1.c1ccc(-n2cccn2)nc1
InChIInChI=1S/C13H9ClNO.2C8H7N3.Os/c1-9-5-6-15-12(7-9)10-3-2-4-11(8-10)13(14)16;2*1-2-5-9-8(4-1)11-7-3-6-10-11;/h2,4-8H,1H3;2*1-7H;/q-1;;;+1
InChIKeyCIZQYQUBLLUHGW-UHFFFAOYSA-N
MW711.23 g/mol
LogP5.77
Rot. Bonds4

About 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)

3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine) (PubChem CID 176846052) has the molecular formula C29H23ClN7OOs and a molecular weight of 711.23 g/mol. Its IUPAC name is 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine).

Molecular Properties

Compound Name3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)
PubChem CID176846052
Molecular FormulaC29H23ClN7OOs
Molecular Weight711.23 g/mol
Exact Mass712.13
IUPAC Name3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)
SMILESCc1ccnc(-c2[c-]ccc(C(=O)Cl)c2)c1.[Os+].c1ccc(-n2cccn2)nc1.c1ccc(-n2cccn2)nc1
InChIInChI=1S/C13H9ClNO.2C8H7N3.Os/c1-9-5-6-15-12(7-9)10-3-2-4-11(8-10)13(14)16;2*1-2-5-9-8(4-1)11-7-3-6-10-11;/h2,4-8H,1H3;2*1-7H;/q-1;;;+1
InChIKeyCIZQYQUBLLUHGW-UHFFFAOYSA-N
XLogP5.77
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.23
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)?
The IUPAC name of 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine) (CID 176846052) is 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine).
What is the SMILES notation for 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)?
The canonical SMILES for 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine) is Cc1ccnc(-c2[c-]ccc(C(=O)Cl)c2)c1.[Os+].c1ccc(-n2cccn2)nc1.c1ccc(-n2cccn2)nc1.
What is the InChIKey of 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)?
The InChIKey is CIZQYQUBLLUHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClNO.2C8H7N3.Os/c1-9-5-6-15-12(7-9)10-3-2-4-11(8-10)13(14)16;2*1-2-5-9-8(4-1)11-7-3-6-10-11;/h2,4-8H,1H3;2*1-7H;/q-1;;;+1.
What are the key properties of 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine)?
3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine) has a molecular weight of 711.23 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-pyridinyl)benzene-4-ide-1-carbonyl chloride;osmium(1+);bis(2-pyrazol-1-ylpyridine) is sourced from PubChem (CID 176846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).