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

C46H42N4 — CID 174077712

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile (PubChem CID 174077712) has the molecular formula C46H42N4 and a molecular weight of 650.87 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile
• PubChem CID: 174077712
• Molecular Formula: C46H42N4
• Molecular Weight: 650.87 g/mol
• Exact Mass: 650.34
• IUPAC Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile
• SMILES: CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3cccc(-c4cc(C#N)ccc4-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)(C1)C2
• InChI: InChI=1S/C46H42N4/c1-3-32-23-34-22-31(2)27-46(28-32,29-34)40-19-11-17-38(26-40)42-24-33(30-47)20-21-41(42)37-16-10-18-39(25-37)45-49-43(35-12-6-4-7-13-35)48-44(50-45)36-14-8-5-9-15-36/h4-21,24-26,31-32,34H,3,22-23,27-29H2,1-2H3/t31-,32+,34-,46?/m0/s1
• InChIKey: YYBNFVBRWGIUAE-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile?

The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile (CID 174077712) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile is CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3cccc(-c4cc(C#N)ccc4-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)(C1)C2.

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

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

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile is sourced from PubChem (CID 174077712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).