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

C43H38N4 — CID 174077836

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

4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile (PubChem CID 174077836) has the molecular formula C43H38N4 and a molecular weight of 610.81 g/mol. Its IUPAC name is 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
• PubChem CID: 174077836
• Molecular Formula: C43H38N4
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.31
• IUPAC Name: 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(C#N)c7ccccc67)cc5)n4)cc3)(C2)C1
• InChI: InChI=1S/C43H38N4/c1-28-22-30-23-29(2)25-43(24-28,26-30)36-19-16-34(17-20-36)42-46-40(32-8-4-3-5-9-32)45-41(47-42)33-14-12-31(13-15-33)38-21-18-35(27-44)37-10-6-7-11-39(37)38/h3-21,28-30H,22-26H2,1-2H3/t28-,29+,30?,43?
• InChIKey: HSTOEHFAPVMCCX-OEJDKXEZSA-N
• XLogP: 10.67
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile (CID 174077836) is 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(C#N)c7ccccc67)cc5)n4)cc3)(C2)C1.

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

The InChIKey is HSTOEHFAPVMCCX-OEJDKXEZSA-N. The full InChI is InChI=1S/C43H38N4/c1-28-22-30-23-29(2)25-43(24-28,26-30)36-19-16-34(17-20-36)42-46-40(32-8-4-3-5-9-32)45-41(47-42)33-14-12-31(13-15-33)38-21-18-35(27-44)37-10-6-7-11-39(37)38/h3-21,28-30H,22-26H2,1-2H3/t28-,29+,30?,43?.

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

4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile has a molecular weight of 610.81 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 174077836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).