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

C33H32N4 — CID 174077470

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

2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174077470) has the molecular formula C33H32N4 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174077470
• Molecular Formula: C33H32N4
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.26
• IUPAC Name: 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5C#N)n4)cc3)(C2)C1
• InChI: InChI=1S/C33H32N4/c1-22-16-24-17-23(2)19-33(18-22,20-24)28-14-12-26(13-15-28)31-35-30(25-8-4-3-5-9-25)36-32(37-31)29-11-7-6-10-27(29)21-34/h3-15,22-24H,16-20H2,1-2H3/t22-,23+,24?,33?
• InChIKey: XOHIPFBBBSWDOW-ZZHIQMJHSA-N
• XLogP: 7.85
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174077470) is 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5C#N)n4)cc3)(C2)C1.

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

The InChIKey is XOHIPFBBBSWDOW-ZZHIQMJHSA-N. The full InChI is InChI=1S/C33H32N4/c1-22-16-24-17-23(2)19-33(18-22,20-24)28-14-12-26(13-15-28)31-35-30(25-8-4-3-5-9-25)36-32(37-31)29-11-7-6-10-27(29)21-34/h3-15,22-24H,16-20H2,1-2H3/t22-,23+,24?,33?.

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

2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 484.65 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174077470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).