3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile

C53H68N6O — CID 70445050

IUPAC3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile
SMILESCCCC1CCC(c2ccc(C(C#N)Cc3ccc(CCCCC(=O)CCCCc4ccc(CC(C#N)c5ccc(C6CCC(CCC)CC6)nn5)cc4)cc3)nn2)CC1
InChIInChI=1S/C53H68N6O/c1-3-9-39-23-27-45(28-24-39)50-31-33-52(58-56-50)47(37-54)35-43-19-15-41(16-20-43)11-5-7-13-49(60)14-8-6-12-42-17-21-44(22-18-42)36-48(38-55)53-34-32-51(57-59-53)46-29-25-40(10-4-2)26-30-46/h15-22,31-34,39-40,45-48H,3-14,23-30,35-36H2,1-2H3
InChIKeyRFBBXILIZLWMBJ-UHFFFAOYSA-N
MW805.17 g/mol
LogP12.81
Rot. Bonds22

About 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile

3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile (PubChem CID 70445050) has the molecular formula C53H68N6O and a molecular weight of 805.17 g/mol. Its IUPAC name is 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile
PubChem CID70445050
Molecular FormulaC53H68N6O
Molecular Weight805.17 g/mol
Exact Mass804.55
IUPAC Name3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile
SMILESCCCC1CCC(c2ccc(C(C#N)Cc3ccc(CCCCC(=O)CCCCc4ccc(CC(C#N)c5ccc(C6CCC(CCC)CC6)nn5)cc4)cc3)nn2)CC1
InChIInChI=1S/C53H68N6O/c1-3-9-39-23-27-45(28-24-39)50-31-33-52(58-56-50)47(37-54)35-43-19-15-41(16-20-43)11-5-7-13-49(60)14-8-6-12-42-17-21-44(22-18-42)36-48(38-55)53-34-32-51(57-59-53)46-29-25-40(10-4-2)26-30-46/h15-22,31-34,39-40,45-48H,3-14,23-30,35-36H2,1-2H3
InChIKeyRFBBXILIZLWMBJ-UHFFFAOYSA-N
XLogP12.81
TPSA116.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.17
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile with MolForge

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Related Compounds

3-[6-[9-[6-[2-cyano-2-(4-propylcyclohexyl)ethyl]pyridazin-3-yl]-5-oxononyl]pyridazin-3-yl]-2-(4-propylcyclohexyl)propanenitrile
CID 70445213
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139626585
[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
CID 121343175
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18605294
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
CID 18605270
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile?
The IUPAC name of 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile (CID 70445050) is 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile.
What is the SMILES notation for 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile?
The canonical SMILES for 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile is CCCC1CCC(c2ccc(C(C#N)Cc3ccc(CCCCC(=O)CCCCc4ccc(CC(C#N)c5ccc(C6CCC(CCC)CC6)nn5)cc4)cc3)nn2)CC1.
What is the InChIKey of 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile?
The InChIKey is RFBBXILIZLWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N6O/c1-3-9-39-23-27-45(28-24-39)50-31-33-52(58-56-50)47(37-54)35-43-19-15-41(16-20-43)11-5-7-13-49(60)14-8-6-12-42-17-21-44(22-18-42)36-48(38-55)53-34-32-51(57-59-53)46-29-25-40(10-4-2)26-30-46/h15-22,31-34,39-40,45-48H,3-14,23-30,35-36H2,1-2H3.
What are the key properties of 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile?
3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile has a molecular weight of 805.17 g/mol, XLogP of 12.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[4-[2-cyano-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]ethyl]phenyl]-5-oxononyl]phenyl]-2-[6-(4-propylcyclohexyl)pyridazin-3-yl]propanenitrile is sourced from PubChem (CID 70445050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).