bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)

C36H44Cl8N4O6 — CID 160726524

IUPACbis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)
SMILESC=Cc1cnc(Cl)c(Cl)c1.C=Cc1cnc(Cl)c(Cl)c1.CC(C)(C)O.CC(C)(C)O.OC[C@@H](O)c1cnc(Cl)c(Cl)c1.OC[C@H](O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/2C7H7Cl2NO2.2C7H5Cl2N.2C4H10O/c2*8-5-1-4(6(12)3-11)2-10-7(5)9;2*1-2-5-3-6(8)7(9)10-4-5;2*1-4(2,3)5/h2*1-2,6,11-12H,3H2;2*2-4H,1H2;2*5H,1-3H3/t2*6-;;;;/m10..../s1
InChIKeyRTUCEXJSCABKMR-FHOYKCDCSA-N
MW912.39 g/mol
LogP10.45
Rot. Bonds6

About bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)

bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol) (PubChem CID 160726524) has the molecular formula C36H44Cl8N4O6 and a molecular weight of 912.39 g/mol. Its IUPAC name is bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol).

Molecular Properties

Compound Namebis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)
PubChem CID160726524
Molecular FormulaC36H44Cl8N4O6
Molecular Weight912.39 g/mol
Exact Mass908.08
IUPAC Namebis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)
SMILESC=Cc1cnc(Cl)c(Cl)c1.C=Cc1cnc(Cl)c(Cl)c1.CC(C)(C)O.CC(C)(C)O.OC[C@@H](O)c1cnc(Cl)c(Cl)c1.OC[C@H](O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/2C7H7Cl2NO2.2C7H5Cl2N.2C4H10O/c2*8-5-1-4(6(12)3-11)2-10-7(5)9;2*1-2-5-3-6(8)7(9)10-4-5;2*1-4(2,3)5/h2*1-2,6,11-12H,3H2;2*2-4H,1H2;2*5H,1-3H3/t2*6-;;;;/m10..../s1
InChIKeyRTUCEXJSCABKMR-FHOYKCDCSA-N
XLogP10.45
TPSA172.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.39
LogP ≤ 510.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol) with MolForge

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Related Compounds

2-chloro-5-ethenyl-3-fluoropyridine
CID 74891863
2,3-dichloro-5-pentan-3-ylpyridine
CID 130457362
2-chloro-5-ethenylpyridin-3-amine
CID 74891699
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
5,6-dichloropyridine-3-carbaldehyde
CID 11535654
(2R)-2-amino-2-(5,6-dichloro-3-pyridinyl)propan-1-ol
CID 130613594
(1S)-1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-amine
CID 130714020
3-(5,6-dichloro-3-pyridinyl)prop-2-en-1-amine
CID 169463327
1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol
CID 76601140
2-(4-chloro-3-fluorophenyl)-5-ethenylpyridine
CID 175646934
4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 87675015
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane
CID 161312119

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)?
The IUPAC name of bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol) (CID 160726524) is bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol).
What is the SMILES notation for bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)?
The canonical SMILES for bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol) is C=Cc1cnc(Cl)c(Cl)c1.C=Cc1cnc(Cl)c(Cl)c1.CC(C)(C)O.CC(C)(C)O.OC[C@@H](O)c1cnc(Cl)c(Cl)c1.OC[C@H](O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)?
The InChIKey is RTUCEXJSCABKMR-FHOYKCDCSA-N. The full InChI is InChI=1S/2C7H7Cl2NO2.2C7H5Cl2N.2C4H10O/c2*8-5-1-4(6(12)3-11)2-10-7(5)9;2*1-2-5-3-6(8)7(9)10-4-5;2*1-4(2,3)5/h2*1-2,6,11-12H,3H2;2*2-4H,1H2;2*5H,1-3H3/t2*6-;;;;/m10..../s1.
What are the key properties of bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol)?
bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol) has a molecular weight of 912.39 g/mol, XLogP of 10.45, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dichloro-5-ethenylpyridine);(1R)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;(1S)-1-(5,6-dichloro-3-pyridinyl)ethane-1,2-diol;bis(2-methylpropan-2-ol) is sourced from PubChem (CID 160726524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).