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

C57H46N4O — CID 174077668

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

4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174077668) has the molecular formula C57H46N4O and a molecular weight of 803.02 g/mol. Its IUPAC name is 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 174077668
• Molecular Formula: C57H46N4O
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.37
• IUPAC Name: 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cccc5c4oc4cccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccc(C#N)cc8)c7)n6)c45)cc3)(C2)C1
• InChI: InChI=1S/C57H46N4O/c1-36-28-39-29-37(2)33-57(32-36,34-39)47-26-24-42(25-27-47)48-16-8-17-49-52-50(18-9-19-51(52)62-53(48)49)56-60-54(45-14-6-12-43(30-45)40-10-4-3-5-11-40)59-55(61-56)46-15-7-13-44(31-46)41-22-20-38(35-58)21-23-41/h3-27,30-31,36-37,39H,28-29,32-34H2,1-2H3/t36-,37+,39?,57?
• InChIKey: JHWVCFDNIMVTCJ-TUBSGXMGSA-N
• XLogP: 14.75
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 174077668) is 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cccc5c4oc4cccc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccc(C#N)cc8)c7)n6)c45)cc3)(C2)C1.

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

The InChIKey is JHWVCFDNIMVTCJ-TUBSGXMGSA-N. The full InChI is InChI=1S/C57H46N4O/c1-36-28-39-29-37(2)33-57(32-36,34-39)47-26-24-42(25-27-47)48-16-8-17-49-52-50(18-9-19-51(52)62-53(48)49)56-60-54(45-14-6-12-43(30-45)40-10-4-3-5-11-40)59-55(61-56)46-15-7-13-44(31-46)41-22-20-38(35-58)21-23-41/h3-27,30-31,36-37,39H,28-29,32-34H2,1-2H3/t36-,37+,39?,57?.

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

4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 803.02 g/mol, XLogP of 14.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174077668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).