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

C44H39N5 — CID 174077778

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

3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174077778) has the molecular formula C44H39N5 and a molecular weight of 637.83 g/mol. Its IUPAC name is 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174077778
• Molecular Formula: C44H39N5
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.32
• IUPAC Name: 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccncc5)cc(-c5nc(-c6ccccc6)nc(-c6cccc(C#N)c6)n5)c4)cc3)(C2)C1
• InChI: InChI=1S/C44H39N5/c1-29-19-32-20-30(2)26-44(25-29,27-32)40-13-11-33(12-14-40)37-22-38(34-15-17-46-18-16-34)24-39(23-37)43-48-41(35-8-4-3-5-9-35)47-42(49-43)36-10-6-7-31(21-36)28-45/h3-18,21-24,29-30,32H,19-20,25-27H2,1-2H3/t29-,30+,32?,44?
• InChIKey: CAKLFYFDXJQXRF-ZKDRNMRCSA-N
• XLogP: 10.58
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174077778) is 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccncc5)cc(-c5nc(-c6ccccc6)nc(-c6cccc(C#N)c6)n5)c4)cc3)(C2)C1.

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

The InChIKey is CAKLFYFDXJQXRF-ZKDRNMRCSA-N. The full InChI is InChI=1S/C44H39N5/c1-29-19-32-20-30(2)26-44(25-29,27-32)40-13-11-33(12-14-40)37-22-38(34-15-17-46-18-16-34)24-39(23-37)43-48-41(35-8-4-3-5-9-35)47-42(49-43)36-10-6-7-31(21-36)28-45/h3-18,21-24,29-30,32H,19-20,25-27H2,1-2H3/t29-,30+,32?,44?.

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

3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 637.83 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174077778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).