2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol

C36H32N6O2 — CID 71277521

IUPAC2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol
SMILESCC(O)(Cc1cccc(-c2cccc(-c3ccccn3)n2)n1)C(C)(O)Cc1cccc(-c2cccc(-c3ccccn3)n2)n1
InChIInChI=1S/C36H32N6O2/c1-35(43,23-25-11-7-15-31(39-25)33-19-9-17-29(41-33)27-13-3-5-21-37-27)36(2,44)24-26-12-8-16-32(40-26)34-20-10-18-30(42-34)28-14-4-6-22-38-28/h3-22,43-44H,23-24H2,1-2H3
InChIKeyWBRGBADCTAXFKH-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.01
Rot. Bonds9

About 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol

2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol (PubChem CID 71277521) has the molecular formula C36H32N6O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol.

Molecular Properties

Compound Name2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol
PubChem CID71277521
Molecular FormulaC36H32N6O2
Molecular Weight580.69 g/mol
Exact Mass580.26
IUPAC Name2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol
SMILESCC(O)(Cc1cccc(-c2cccc(-c3ccccn3)n2)n1)C(C)(O)Cc1cccc(-c2cccc(-c3ccccn3)n2)n1
InChIInChI=1S/C36H32N6O2/c1-35(43,23-25-11-7-15-31(39-25)33-19-9-17-29(41-33)27-13-3-5-21-37-27)36(2,44)24-26-12-8-16-32(40-26)34-20-10-18-30(42-34)28-14-4-6-22-38-28/h3-22,43-44H,23-24H2,1-2H3
InChIKeyWBRGBADCTAXFKH-UHFFFAOYSA-N
XLogP6.01
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol?
The IUPAC name of 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol (CID 71277521) is 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol.
What is the SMILES notation for 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol?
The canonical SMILES for 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol is CC(O)(Cc1cccc(-c2cccc(-c3ccccn3)n2)n1)C(C)(O)Cc1cccc(-c2cccc(-c3ccccn3)n2)n1.
What is the InChIKey of 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol?
The InChIKey is WBRGBADCTAXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O2/c1-35(43,23-25-11-7-15-31(39-25)33-19-9-17-29(41-33)27-13-3-5-21-37-27)36(2,44)24-26-12-8-16-32(40-26)34-20-10-18-30(42-34)28-14-4-6-22-38-28/h3-22,43-44H,23-24H2,1-2H3.
What are the key properties of 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol?
2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol has a molecular weight of 580.69 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4-bis[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]butane-2,3-diol is sourced from PubChem (CID 71277521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).