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

C46H42N4 — CID 174077653

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

4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174077653) has the molecular formula C46H42N4 and a molecular weight of 650.87 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174077653
• Molecular Formula: C46H42N4
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.34
• IUPAC Name: 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)cc5)cc4)cc3)(C1)C2
• InChI: InChI=1S/C46H42N4/c1-3-32-26-34-25-31(2)27-46(28-32,29-34)42-23-21-38(22-24-42)36-15-13-35(14-16-36)37-17-19-41(20-18-37)45-49-43(39-7-5-4-6-8-39)48-44(50-45)40-11-9-33(30-47)10-12-40/h4-24,31-32,34H,3,25-29H2,1-2H3/t31-,32+,34-,46?/m0/s1
• InChIKey: YYTFOCJIDIGQPB-VCWQTOBBSA-N
• XLogP: 11.57
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.87
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174077653) is 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)cc5)cc4)cc3)(C1)C2.

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

The InChIKey is YYTFOCJIDIGQPB-VCWQTOBBSA-N. The full InChI is InChI=1S/C46H42N4/c1-3-32-26-34-25-31(2)27-46(28-32,29-34)42-23-21-38(22-24-42)36-15-13-35(14-16-36)37-17-19-41(20-18-37)45-49-43(39-7-5-4-6-8-39)48-44(50-45)40-11-9-33(30-47)10-12-40/h4-24,31-32,34H,3,25-29H2,1-2H3/t31-,32+,34-,46?/m0/s1.

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

4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 650.87 g/mol, XLogP of 11.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174077653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).