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

C45H40N4 — CID 174078703

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

2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 174078703) has the molecular formula C45H40N4 and a molecular weight of 636.84 g/mol. Its IUPAC name is 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 174078703
• Molecular Formula: C45H40N4
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.33
• IUPAC Name: 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c(-c4ccccc4C#N)c3)(C2)C1
• InChI: InChI=1S/C45H40N4/c1-30-23-32-24-31(2)27-45(26-30,28-32)38-21-22-40(41(25-38)39-16-10-9-15-37(39)29-46)33-17-19-36(20-18-33)44-48-42(34-11-5-3-6-12-34)47-43(49-44)35-13-7-4-8-14-35/h3-22,25,30-32H,23-24,26-28H2,1-2H3/t30-,31+,32?,45?
• InChIKey: WZKVNCPGCKJXFB-CAGWRJSWSA-N
• XLogP: 11.18
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (CID 174078703) is 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c(-c4ccccc4C#N)c3)(C2)C1.

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

The InChIKey is WZKVNCPGCKJXFB-CAGWRJSWSA-N. The full InChI is InChI=1S/C45H40N4/c1-30-23-32-24-31(2)27-45(26-30,28-32)38-21-22-40(41(25-38)39-16-10-9-15-37(39)29-46)33-17-19-36(20-18-33)44-48-42(34-11-5-3-6-12-34)47-43(49-44)35-13-7-4-8-14-35/h3-22,25,30-32H,23-24,26-28H2,1-2H3/t30-,31+,32?,45?.

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

2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 636.84 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 174078703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).