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

C52H43N5 — CID 174078239

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

4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174078239) has the molecular formula C52H43N5 and a molecular weight of 737.95 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 174078239
• Molecular Formula: C52H43N5
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.35
• IUPAC Name: 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccc(C#N)cc5)cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccc(C#N)cc7)c6)n5)c4)cc3)(C2)C1
• InChI: InChI=1S/C52H43N5/c1-34-23-38-24-35(2)30-52(29-34,31-38)48-21-19-41(20-22-48)46-26-45(40-17-13-37(33-54)14-18-40)27-47(28-46)51-56-49(42-7-4-3-5-8-42)55-50(57-51)44-10-6-9-43(25-44)39-15-11-36(32-53)12-16-39/h3-22,25-28,34-35,38H,23-24,29-31H2,1-2H3/t34-,35+,38?,52?
• InChIKey: RWXYQKYPWKKLOR-CRWJHBCMSA-N
• XLogP: 12.72
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 174078239) is 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccc(C#N)cc5)cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccc(C#N)cc7)c6)n5)c4)cc3)(C2)C1.

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

The InChIKey is RWXYQKYPWKKLOR-CRWJHBCMSA-N. The full InChI is InChI=1S/C52H43N5/c1-34-23-38-24-35(2)30-52(29-34,31-38)48-21-19-41(20-22-48)46-26-45(40-17-13-37(33-54)14-18-40)27-47(28-46)51-56-49(42-7-4-3-5-8-42)55-50(57-51)44-10-6-9-43(25-44)39-15-11-36(32-53)12-16-39/h3-22,25-28,34-35,38H,23-24,29-31H2,1-2H3/t34-,35+,38?,52?.

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

4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 737.95 g/mol, XLogP of 12.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174078239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).