4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile

C53H40N4 — CID 156576577

About 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile

4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile (PubChem CID 156576577) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile
• PubChem CID: 156576577
• Molecular Formula: C53H40N4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.33
• IUPAC Name: 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(C34CC5CC3CC(c3ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)cc3)(C5)C4)cc2)cc1
• InChI: InChI=1S/C53H40N4/c54-33-35-15-17-37(18-16-35)38-19-25-43(26-20-38)53-31-36-29-44(53)32-52(30-36,34-53)42-23-21-39(22-24-42)45-27-28-48(47-14-8-7-13-46(45)47)51-56-49(40-9-3-1-4-10-40)55-50(57-51)41-11-5-2-6-12-41/h1-28,36,44H,29-32,34H2
• InChIKey: XROKCXHOWXRYBF-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile (CID 156576577) is 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C34CC5CC3CC(c3ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7ccccc67)cc3)(C5)C4)cc2)cc1.

What is the InChIKey of 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile?

The InChIKey is XROKCXHOWXRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4/c54-33-35-15-17-37(18-16-35)38-19-25-43(26-20-38)53-31-36-29-44(53)32-52(30-36,34-53)42-23-21-39(22-24-42)45-27-28-48(47-14-8-7-13-46(45)47)51-56-49(40-9-3-1-4-10-40)55-50(57-51)41-11-5-2-6-12-41/h1-28,36,44H,29-32,34H2.

What are the key properties of 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile?

4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile has a molecular weight of 732.93 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile is sourced from PubChem (CID 156576577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).