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

C55H46N4 — CID 174078073

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

4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile (PubChem CID 174078073) has the molecular formula C55H46N4 and a molecular weight of 763.00 g/mol. Its IUPAC name is 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
• PubChem CID: 174078073
• Molecular Formula: C55H46N4
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.37
• IUPAC Name: 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccc(C#N)cc6)cc(-c6ccc7ccccc7c6)c5)n4)cc3)(C2)C1
• InChI: InChI=1S/C55H46N4/c1-36-26-39-27-37(2)33-55(32-36,34-39)51-24-22-45(23-25-51)53-57-52(44-19-16-42(17-20-44)40-8-4-3-5-9-40)58-54(59-53)50-30-48(43-14-12-38(35-56)13-15-43)29-49(31-50)47-21-18-41-10-6-7-11-46(41)28-47/h3-25,28-31,36-37,39H,26-27,32-34H2,1-2H3/t36-,37+,39?,55?
• InChIKey: BZCRKRCLZCLARS-OSTYRGBISA-N
• XLogP: 14.00
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile (CID 174078073) is 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccc(C#N)cc6)cc(-c6ccc7ccccc7c6)c5)n4)cc3)(C2)C1.

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

The InChIKey is BZCRKRCLZCLARS-OSTYRGBISA-N. The full InChI is InChI=1S/C55H46N4/c1-36-26-39-27-37(2)33-55(32-36,34-39)51-24-22-45(23-25-51)53-57-52(44-19-16-42(17-20-44)40-8-4-3-5-9-40)58-54(59-53)50-30-48(43-14-12-38(35-56)13-15-43)29-49(31-50)47-21-18-41-10-6-7-11-46(41)28-47/h3-25,28-31,36-37,39H,26-27,32-34H2,1-2H3/t36-,37+,39?,55?.

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

4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile has a molecular weight of 763.00 g/mol, XLogP of 14.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile is sourced from PubChem (CID 174078073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).