2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile

C46H28N4 — CID 118397675

About 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile

2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 118397675) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
• PubChem CID: 118397675
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
• SMILES: N#Cc1ccnc(-c2cccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4cccc(-c5cc(C#N)ccn5)c4)c4ccccc34)c2)c1
• InChI: InChI=1S/C46H28N4/c47-29-31-21-23-49-41(25-31)35-15-9-17-37(27-35)43-39-19-7-8-20-40(39)44(38-18-10-16-36(28-38)42-26-32(30-48)22-24-50-42)46(34-13-5-2-6-14-34)45(43)33-11-3-1-4-12-33/h1-28H
• InChIKey: ZWJUTRAWYXXFKV-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 73.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile?

The IUPAC name of 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile (CID 118397675) is 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2cccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4cccc(-c5cc(C#N)ccn5)c4)c4ccccc34)c2)c1.

What is the InChIKey of 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile?

The InChIKey is ZWJUTRAWYXXFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c47-29-31-21-23-49-41(25-31)35-15-9-17-37(27-35)43-39-19-7-8-20-40(39)44(38-18-10-16-36(28-38)42-26-32(30-48)22-24-50-42)46(34-13-5-2-6-14-34)45(43)33-11-3-1-4-12-33/h1-28H.

What are the key properties of 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile?

2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 636.76 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118397675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).