3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile

C49H29N11 — CID 158294530

About 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile

3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile (PubChem CID 158294530) has the molecular formula C49H29N11 and a molecular weight of 771.85 g/mol. Its IUPAC name is 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile
• PubChem CID: 158294530
• Molecular Formula: C49H29N11
• Molecular Weight: 771.85 g/mol
• Exact Mass: 771.26
• IUPAC Name: 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile
• SMILES: N#Cc1c(-c2ccc(-c3nc(-c4ccncc4)nc(-c4cccnc4)n3)cc2)c(-c2ccc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)cc2)cc2ccccc12
• InChI: InChI=1S/C49H29N11/c50-29-42-40-6-2-1-4-38(40)28-41(31-7-11-33(12-8-31)44-55-46(35-15-22-51-23-16-35)58-47(56-44)36-17-24-52-25-18-36)43(42)32-9-13-34(14-10-32)45-57-48(37-19-26-53-27-20-37)60-49(59-45)39-5-3-21-54-30-39/h1-28,30H
• InChIKey: UYLVUNVXRXUZGS-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 152.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.85
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

The IUPAC name of 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile (CID 158294530) is 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile.

What is the SMILES notation for 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

The canonical SMILES for 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile is N#Cc1c(-c2ccc(-c3nc(-c4ccncc4)nc(-c4cccnc4)n3)cc2)c(-c2ccc(-c3nc(-c4ccncc4)nc(-c4ccncc4)n3)cc2)cc2ccccc12.

What is the InChIKey of 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

The InChIKey is UYLVUNVXRXUZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N11/c50-29-42-40-6-2-1-4-38(40)28-41(31-7-11-33(12-8-31)44-55-46(35-15-22-51-23-16-35)58-47(56-44)36-17-24-52-25-18-36)43(42)32-9-13-34(14-10-32)45-57-48(37-19-26-53-27-20-37)60-49(59-45)39-5-3-21-54-30-39/h1-28,30H.

What are the key properties of 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile?

3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile has a molecular weight of 771.85 g/mol, XLogP of 10.00, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-2-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 158294530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).