2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol

C80H66BrN3O15 — CID 163734366

IUPAC2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol
SMILESBrc1cc2c(cc1-c1cc(-c3ccc4c(c3)OCO4)nc(-c3ccc4c(c3)OCO4)c1)OCO2.COc1ccc(-c2cc(-c3cc(O)ccc3O)cc(-c3ccc(C)cc3OC)n2)c(OC)c1.COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(C)cc3OC)n2)c(OC)c1
InChIInChI=1S/C27H25NO5.C27H25NO4.C26H16BrNO6/c1-16-5-8-20(26(11-16)32-3)23-12-17(22-14-18(29)6-10-25(22)30)13-24(28-23)21-9-7-19(31-2)15-27(21)33-4;1-17-5-11-22(26(13-17)31-3)24-14-19(18-6-8-20(29)9-7-18)15-25(28-24)23-12-10-21(30-2)16-27(23)32-4;27-18-10-26-25(33-13-34-26)9-17(18)16-5-19(14-1-3-21-23(7-14)31-11-29-21)28-20(6-16)15-2-4-22-24(8-15)32-12-30-22/h5-15,29-30H,1-4H3;5-16,29H,1-4H3;1-10H,11-13H2
InChIKeyLCHYEUDHYXREGA-UHFFFAOYSA-N
MW1389.32 g/mol
LogP17.98
Rot. Bonds15

About 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol

2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol (PubChem CID 163734366) has the molecular formula C80H66BrN3O15 and a molecular weight of 1389.32 g/mol. Its IUPAC name is 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol.

Molecular Properties

Compound Name2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol
PubChem CID163734366
Molecular FormulaC80H66BrN3O15
Molecular Weight1389.32 g/mol
Exact Mass1387.37
IUPAC Name2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol
SMILESBrc1cc2c(cc1-c1cc(-c3ccc4c(c3)OCO4)nc(-c3ccc4c(c3)OCO4)c1)OCO2.COc1ccc(-c2cc(-c3cc(O)ccc3O)cc(-c3ccc(C)cc3OC)n2)c(OC)c1.COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(C)cc3OC)n2)c(OC)c1
InChIInChI=1S/C27H25NO5.C27H25NO4.C26H16BrNO6/c1-16-5-8-20(26(11-16)32-3)23-12-17(22-14-18(29)6-10-25(22)30)13-24(28-23)21-9-7-19(31-2)15-27(21)33-4;1-17-5-11-22(26(13-17)31-3)24-14-19(18-6-8-20(29)9-7-18)15-25(28-24)23-12-10-21(30-2)16-27(23)32-4;27-18-10-26-25(33-13-34-26)9-17(18)16-5-19(14-1-3-21-23(7-14)31-11-29-21)28-20(6-16)15-2-4-22-24(8-15)32-12-30-22/h5-15,29-30H,1-4H3;5-16,29H,1-4H3;1-10H,11-13H2
InChIKeyLCHYEUDHYXREGA-UHFFFAOYSA-N
XLogP17.98
TPSA210.12 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.32
LogP ≤ 517.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol with MolForge

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Related Compounds

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
4-amino-5-(1,3-benzodioxol-5-yl)-7-(2,4-dimethoxyphenyl)pyrido[2,3-d][1,3]thiazine-2-thione
CID 10789772
2-[2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]-5-methoxyphenol
CID 1068801
5-bromo-6-(3-methoxyphenyl)-1,3-benzodioxole
CID 172909402
4-[4-(2,4-dimethoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]morpholine
CID 1338553
2-[3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)phenyl]-5-methoxyphenol
CID 20730822
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085
4-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;2-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol;2-[4,6-bis(2-methoxyphenyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 162105145
2-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxyphenol
CID 104707410
2-[6-[6-(2-hydroxy-5-methoxyphenyl)-2-pyridinyl]-2-pyridinyl]-5-methylphenol;manganese(3+);trichloride
CID 159050723
4-(2,4-dimethoxyphenyl)-6-(3-methylphenyl)pyrimidin-2-amine
CID 75359700

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol?
The IUPAC name of 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol (CID 163734366) is 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol.
What is the SMILES notation for 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol?
The canonical SMILES for 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol is Brc1cc2c(cc1-c1cc(-c3ccc4c(c3)OCO4)nc(-c3ccc4c(c3)OCO4)c1)OCO2.COc1ccc(-c2cc(-c3cc(O)ccc3O)cc(-c3ccc(C)cc3OC)n2)c(OC)c1.COc1ccc(-c2cc(-c3ccc(O)cc3)cc(-c3ccc(C)cc3OC)n2)c(OC)c1.
What is the InChIKey of 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol?
The InChIKey is LCHYEUDHYXREGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5.C27H25NO4.C26H16BrNO6/c1-16-5-8-20(26(11-16)32-3)23-12-17(22-14-18(29)6-10-25(22)30)13-24(28-23)21-9-7-19(31-2)15-27(21)33-4;1-17-5-11-22(26(13-17)31-3)24-14-19(18-6-8-20(29)9-7-18)15-25(28-24)23-12-10-21(30-2)16-27(23)32-4;27-18-10-26-25(33-13-34-26)9-17(18)16-5-19(14-1-3-21-23(7-14)31-11-29-21)28-20(6-16)15-2-4-22-24(8-15)32-12-30-22/h5-15,29-30H,1-4H3;5-16,29H,1-4H3;1-10H,11-13H2.
What are the key properties of 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol?
2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol has a molecular weight of 1389.32 g/mol, XLogP of 17.98, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,3-benzodioxol-5-yl)-4-(6-bromo-1,3-benzodioxol-5-yl)pyridine;2-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]benzene-1,4-diol;4-[2-(2,4-dimethoxyphenyl)-6-(2-methoxy-4-methylphenyl)-4-pyridinyl]phenol is sourced from PubChem (CID 163734366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).