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

C42H38N4 — CID 174077624

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

4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174077624) has the molecular formula C42H38N4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174077624
• Molecular Formula: C42H38N4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.31
• IUPAC Name: 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc4c(ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)ccc54)c3)(C1)C2
• InChI: InChI=1S/C42H38N4/c1-3-28-20-30-19-27(2)23-42(24-28,25-30)36-16-18-38-34(22-36)14-13-33-21-35(15-17-37(33)38)41-45-39(31-7-5-4-6-8-31)44-40(46-41)32-11-9-29(26-43)10-12-32/h4-18,21-22,27-28,30H,3,19-20,23-25H2,1-2H3/t27-,28+,30-,42?/m0/s1
• InChIKey: REYWMZODWRUMPK-MWKJFAHVSA-N
• XLogP: 10.54
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	10.54
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-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174077624) is 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc4c(ccc5cc(-c6nc(-c7ccccc7)nc(-c7ccc(C#N)cc7)n6)ccc54)c3)(C1)C2.

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

The InChIKey is REYWMZODWRUMPK-MWKJFAHVSA-N. The full InChI is InChI=1S/C42H38N4/c1-3-28-20-30-19-27(2)23-42(24-28,25-30)36-16-18-38-34(22-36)14-13-33-21-35(15-17-37(33)38)41-45-39(31-7-5-4-6-8-31)44-40(46-41)32-11-9-29(26-43)10-12-32/h4-18,21-22,27-28,30H,3,19-20,23-25H2,1-2H3/t27-,28+,30-,42?/m0/s1.

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

4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 598.79 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174077624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).