3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile

C51H32N8O4 — CID 59357336

IUPAC3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile
SMILES[C-]#[N+]c1cccc(Oc2nc(Oc3cccc(C#N)c3)ccc2-c2cccc(C(C)(C)c3cccc(-c4ccc(Oc5cccc(C#N)c5)nc4Oc4cccc(C#N)c4)n3)n2)c1
InChIInChI=1S/C51H32N8O4/c1-51(2,45-20-8-18-43(56-45)41-22-24-47(60-37-14-4-10-33(26-37)30-52)58-49(41)62-39-16-6-12-35(28-39)32-54)46-21-9-19-44(57-46)42-23-25-48(61-38-15-5-11-34(27-38)31-53)59-50(42)63-40-17-7-13-36(29-40)55-3/h4-29H,1-2H3
InChIKeyYGGPGGDJSDXQTM-UHFFFAOYSA-N
MW820.87 g/mol
LogP12.26
Rot. Bonds12

About 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile

3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile (PubChem CID 59357336) has the molecular formula C51H32N8O4 and a molecular weight of 820.87 g/mol. Its IUPAC name is 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile
PubChem CID59357336
Molecular FormulaC51H32N8O4
Molecular Weight820.87 g/mol
Exact Mass820.25
IUPAC Name3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile
SMILES[C-]#[N+]c1cccc(Oc2nc(Oc3cccc(C#N)c3)ccc2-c2cccc(C(C)(C)c3cccc(-c4ccc(Oc5cccc(C#N)c5)nc4Oc4cccc(C#N)c4)n3)n2)c1
InChIInChI=1S/C51H32N8O4/c1-51(2,45-20-8-18-43(56-45)41-22-24-47(60-37-14-4-10-33(26-37)30-52)58-49(41)62-39-16-6-12-35(28-39)32-54)46-21-9-19-44(57-46)42-23-25-48(61-38-15-5-11-34(27-38)31-53)59-50(42)63-40-17-7-13-36(29-40)55-3/h4-29H,1-2H3
InChIKeyYGGPGGDJSDXQTM-UHFFFAOYSA-N
XLogP12.26
TPSA164.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.87
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[2-[6-[2,6-bis(3,5-difluorophenoxy)-4H-pyridin-4-id-3-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-bis(3,5-difluorophenoxy)-4H-pyridin-4-ide;3-[6-[2-[6-[2,6-bis(3-fluorophenoxy)-4H-pyridin-4-id-3-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-bis(3-fluorophenoxy)-4H-pyridin-4-ide;3-[[5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-4H-pyridin-4-id-3-yl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-[3-(methylideneamino)phenoxy]-4H-pyridin-4-id-2-yl]oxy]benzonitrile;3-[6-[2-[6-(2,6-diphenoxy-4H-pyridin-4-id-3-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-diphenoxy-4H-pyridin-4-ide;tetrakis(platinum(2+))
CID 157403162
2,6-bis(3-cyanophenoxy)-N,N-dimethylpyridine-3-carboxamide
CID 10596169
ethane;3-isocyanobenzonitrile
CID 91199216
3-[(5-amino-6-propoxy-2-pyridinyl)oxy]benzonitrile
CID 43262343
1-[6-[2-[6-(3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2H-pyridin-1-ium-2-ide-5-carbonitrile;platinum(2+)
CID 59357331
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
CID 59342319
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
CID 130395939
6-(3-cyanophenoxy)-2-ethylpyridine-3-carboxylic acid
CID 134204717
3-[[5-amino-6-(cyclopropylmethoxy)-2-pyridinyl]oxy]benzonitrile
CID 43262342
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile (CID 59357336) is 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile is [C-]#[N+]c1cccc(Oc2nc(Oc3cccc(C#N)c3)ccc2-c2cccc(C(C)(C)c3cccc(-c4ccc(Oc5cccc(C#N)c5)nc4Oc4cccc(C#N)c4)n3)n2)c1.
What is the InChIKey of 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile?
The InChIKey is YGGPGGDJSDXQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N8O4/c1-51(2,45-20-8-18-43(56-45)41-22-24-47(60-37-14-4-10-33(26-37)30-52)58-49(41)62-39-16-6-12-35(28-39)32-54)46-21-9-19-44(57-46)42-23-25-48(61-38-15-5-11-34(27-38)31-53)59-50(42)63-40-17-7-13-36(29-40)55-3/h4-29H,1-2H3.
What are the key properties of 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile?
3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile has a molecular weight of 820.87 g/mol, XLogP of 12.26, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-cyanophenoxy)-5-[6-[2-[6-[6-(3-cyanophenoxy)-2-(3-isocyanophenoxy)-3-pyridinyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 59357336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).