5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile

C48H44N4 — CID 174077670

About 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile

5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile (PubChem CID 174077670) has the molecular formula C48H44N4 and a molecular weight of 676.91 g/mol. Its IUPAC name is 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile
• PubChem CID: 174077670
• Molecular Formula: C48H44N4
• Molecular Weight: 676.91 g/mol
• Exact Mass: 676.36
• IUPAC Name: 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc4-5)c(C#N)c3)(C2)C1
• InChI: InChI=1S/C48H44N4/c1-30-21-32-22-31(2)27-48(26-30,28-32)38-17-20-39(37(23-38)29-49)35-15-18-40-41-19-16-36(25-43(41)47(3,4)42(40)24-35)46-51-44(33-11-7-5-8-12-33)50-45(52-46)34-13-9-6-10-14-34/h5-20,23-25,30-32H,21-22,26-28H2,1-4H3/t30-,31+,32?,48?
• InChIKey: UYMRFRRPUGCJHB-VUKFEAOASA-N
• XLogP: 11.82
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.91
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile?

The IUPAC name of 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile (CID 174077670) is 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile.

What is the SMILES notation for 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile?

The canonical SMILES for 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc4-5)c(C#N)c3)(C2)C1.

What is the InChIKey of 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile?

The InChIKey is UYMRFRRPUGCJHB-VUKFEAOASA-N. The full InChI is InChI=1S/C48H44N4/c1-30-21-32-22-31(2)27-48(26-30,28-32)38-17-20-39(37(23-38)29-49)35-15-18-40-41-19-16-36(25-43(41)47(3,4)42(40)24-35)46-51-44(33-11-7-5-8-12-33)50-45(52-46)34-13-9-6-10-14-34/h5-20,23-25,30-32H,21-22,26-28H2,1-4H3/t30-,31+,32?,48?.

What are the key properties of 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile?

5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile has a molecular weight of 676.91 g/mol, XLogP of 11.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]benzonitrile is sourced from PubChem (CID 174077670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).