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

C51H44N4 — CID 174077658

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

3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174077658) has the molecular formula C51H44N4 and a molecular weight of 712.94 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174077658
• Molecular Formula: C51H44N4
• Molecular Weight: 712.94 g/mol
• Exact Mass: 712.36
• IUPAC Name: 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5nc(-c6cccc(C#N)c6)nc(-c6cccc(-c7ccccc7)c6)n5)c(-c5ccccc5)c4)cc3)(C2)C1
• InChI: InChI=1S/C51H44N4/c1-34-25-37-26-35(2)31-51(30-34,32-37)45-22-19-39(20-23-45)42-21-24-46(47(29-42)40-14-7-4-8-15-40)50-54-48(43-17-9-11-36(27-43)33-52)53-49(55-50)44-18-10-16-41(28-44)38-12-5-3-6-13-38/h3-24,27-29,34-35,37H,25-26,30-32H2,1-2H3/t34-,35+,37?,51?
• InChIKey: QUMYFAXWSHXTHG-SBCYGKNFSA-N
• XLogP: 12.85
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.94
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 174077658) is 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5nc(-c6cccc(C#N)c6)nc(-c6cccc(-c7ccccc7)c6)n5)c(-c5ccccc5)c4)cc3)(C2)C1.

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

The InChIKey is QUMYFAXWSHXTHG-SBCYGKNFSA-N. The full InChI is InChI=1S/C51H44N4/c1-34-25-37-26-35(2)31-51(30-34,32-37)45-22-19-39(20-23-45)42-21-24-46(47(29-42)40-14-7-4-8-15-40)50-54-48(43-17-9-11-36(27-43)33-52)53-49(55-50)44-18-10-16-41(28-44)38-12-5-3-6-13-38/h3-24,27-29,34-35,37H,25-26,30-32H2,1-2H3/t34-,35+,37?,51?.

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

3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 712.94 g/mol, XLogP of 12.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174077658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).