4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C53H44N4 — CID 174078676

About 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174078676) has the molecular formula C53H44N4 and a molecular weight of 736.96 g/mol. Its IUPAC name is 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174078676
• Molecular Formula: C53H44N4
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.36
• IUPAC Name: 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cccc5c4ccc4ccc(-c6nc(-c7ccc(C#N)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc45)cc3)(C2)C1
• InChI: InChI=1S/C53H44N4/c1-34-27-37-28-35(2)31-53(30-34,32-37)45-24-21-40(22-25-45)46-9-6-10-47-48(46)26-23-41-17-20-44(29-49(41)47)52-56-50(42-13-11-36(33-54)12-14-42)55-51(57-52)43-18-15-39(16-19-43)38-7-4-3-5-8-38/h3-26,29,34-35,37H,27-28,30-32H2,1-2H3/t34-,35+,37?,53?
• InChIKey: XJEWZQWCPTWIEL-NHIUJQPNSA-N
• XLogP: 13.49
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 174078676) is 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cccc5c4ccc4ccc(-c6nc(-c7ccc(C#N)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc45)cc3)(C2)C1.

What is the InChIKey of 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is XJEWZQWCPTWIEL-NHIUJQPNSA-N. The full InChI is InChI=1S/C53H44N4/c1-34-27-37-28-35(2)31-53(30-34,32-37)45-24-21-40(22-25-45)46-9-6-10-47-48(46)26-23-41-17-20-44(29-49(41)47)52-56-50(42-13-11-36(33-54)12-14-42)55-51(57-52)43-18-15-39(16-19-43)38-7-4-3-5-8-38/h3-26,29,34-35,37H,27-28,30-32H2,1-2H3/t34-,35+,37?,53?.

What are the key properties of 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 736.96 g/mol, XLogP of 13.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenanthren-3-yl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174078676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).