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

C51H42N4O — CID 174078140

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

7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile (PubChem CID 174078140) has the molecular formula C51H42N4O and a molecular weight of 726.92 g/mol. Its IUPAC name is 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
• PubChem CID: 174078140
• Molecular Formula: C51H42N4O
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.34
• IUPAC Name: 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)oc6cc(C#N)ccc67)cc5)n4)cc3)(C2)C1
• InChI: InChI=1S/C51H42N4O/c1-32-24-35-25-33(2)29-51(28-32,30-35)41-20-17-37(18-21-41)42-10-6-7-11-45(42)50-54-48(38-8-4-3-5-9-38)53-49(55-50)39-15-13-36(14-16-39)40-19-23-44-43-22-12-34(31-52)26-46(43)56-47(44)27-40/h3-23,26-27,32-33,35H,24-25,28-30H2,1-2H3/t32-,33+,35?,51?
• InChIKey: HJDDHOGPEIRXIM-QKTJWPEFSA-N
• XLogP: 13.08
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile (CID 174078140) is 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile.

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

The canonical SMILES for 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)oc6cc(C#N)ccc67)cc5)n4)cc3)(C2)C1.

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

The InChIKey is HJDDHOGPEIRXIM-QKTJWPEFSA-N. The full InChI is InChI=1S/C51H42N4O/c1-32-24-35-25-33(2)29-51(28-32,30-35)41-20-17-37(18-21-41)42-10-6-7-11-45(42)50-54-48(38-8-4-3-5-9-38)53-49(55-50)39-15-13-36(14-16-39)40-19-23-44-43-22-12-34(31-52)26-46(43)56-47(44)27-40/h3-23,26-27,32-33,35H,24-25,28-30H2,1-2H3/t32-,33+,35?,51?.

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

7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile has a molecular weight of 726.92 g/mol, XLogP of 13.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 174078140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).