4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile

C70H59N5 — CID 169297737

About 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile

4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile (PubChem CID 169297737) has the molecular formula C70H59N5 and a molecular weight of 970.28 g/mol. Its IUPAC name is 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile
• PubChem CID: 169297737
• Molecular Formula: C70H59N5
• Molecular Weight: 970.28 g/mol
• Exact Mass: 969.48
• IUPAC Name: 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile
• SMILES: Cc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4-c4ccc(-c5ccc(C#N)c(CC(C)(C)C)c5)cc4C#N)c3)cc2)nc1
• InChI: InChI=1S/C70H59N5/c1-47-33-35-74-69(36-47)54-24-20-50(21-25-54)15-17-52-37-51(16-14-49-18-22-53(23-19-49)68-32-13-48(2)46-75-68)38-59(39-52)62-10-6-7-11-64(62)65-31-29-57(67-12-8-9-34-73-67)42-66(65)63-30-28-56(41-61(63)45-72)55-26-27-58(44-71)60(40-55)43-70(3,4)5/h6-13,18-42,46H,14-17,43H2,1-5H3
• InChIKey: IRCIKDOIOMBFPV-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.28
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile?

The IUPAC name of 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile (CID 169297737) is 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile.

What is the SMILES notation for 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile?

The canonical SMILES for 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile is Cc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5cc(C)ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4-c4ccc(-c5ccc(C#N)c(CC(C)(C)C)c5)cc4C#N)c3)cc2)nc1.

What is the InChIKey of 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile?

The InChIKey is IRCIKDOIOMBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59N5/c1-47-33-35-74-69(36-47)54-24-20-50(21-25-54)15-17-52-37-51(16-14-49-18-22-53(23-19-49)68-32-13-48(2)46-75-68)38-59(39-52)62-10-6-7-11-64(62)65-31-29-57(67-12-8-9-34-73-67)42-66(65)63-30-28-56(41-61(63)45-72)55-26-27-58(44-71)60(40-55)43-70(3,4)5/h6-13,18-42,46H,14-17,43H2,1-5H3.

What are the key properties of 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile?

4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile has a molecular weight of 970.28 g/mol, XLogP of 17.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile is sourced from PubChem (CID 169297737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).