4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C45H38N4O — CID 174078669

About 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174078669) has the molecular formula C45H38N4O and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174078669
• Molecular Formula: C45H38N4O
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.30
• IUPAC Name: 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc(C#N)cc6)n5)c5c(c4)oc4ccccc45)cc3)(C2)C1
• InChI: InChI=1S/C45H38N4O/c1-28-20-31-21-29(2)25-45(24-28,26-31)36-18-16-32(17-19-36)35-22-38(41-37-10-6-7-11-39(37)50-40(41)23-35)44-48-42(33-8-4-3-5-9-33)47-43(49-44)34-14-12-30(27-46)13-15-34/h3-19,22-23,28-29,31H,20-21,24-26H2,1-2H3/t28-,29+,31?,45?
• InChIKey: RQLSCODLDUIQGZ-ICROSNGTSA-N
• XLogP: 11.41
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174078669) is 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc(C#N)cc6)n5)c5c(c4)oc4ccccc45)cc3)(C2)C1.

What is the InChIKey of 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is RQLSCODLDUIQGZ-ICROSNGTSA-N. The full InChI is InChI=1S/C45H38N4O/c1-28-20-31-21-29(2)25-45(24-28,26-31)36-18-16-32(17-19-36)35-22-38(41-37-10-6-7-11-39(37)50-40(41)23-35)44-48-42(33-8-4-3-5-9-33)47-43(49-44)34-14-12-30(27-46)13-15-34/h3-19,22-23,28-29,31H,20-21,24-26H2,1-2H3/t28-,29+,31?,45?.

What are the key properties of 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 650.83 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174078669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).