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

C42H37N5 — CID 174078624

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

3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile (PubChem CID 174078624) has the molecular formula C42H37N5 and a molecular weight of 611.79 g/mol. Its IUPAC name is 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile
• PubChem CID: 174078624
• Molecular Formula: C42H37N5
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.30
• IUPAC Name: 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3cc(C#N)cc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7cccnc7)n6)ccc5c4)c3)(C2)C1
• InChI: InChI=1S/C42H37N5/c1-27-15-29-16-28(2)23-42(22-27,24-29)38-18-30(25-43)17-37(21-38)34-11-10-33-20-35(13-12-32(33)19-34)40-45-39(31-7-4-3-5-8-31)46-41(47-40)36-9-6-14-44-26-36/h3-14,17-21,26-29H,15-16,22-24H2,1-2H3/t27-,28+,29?,42?
• InChIKey: SEAQBTYHERQTEF-NWAUXBRISA-N
• XLogP: 10.06
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile (CID 174078624) is 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile.

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

The canonical SMILES for 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3cc(C#N)cc(-c4ccc5cc(-c6nc(-c7ccccc7)nc(-c7cccnc7)n6)ccc5c4)c3)(C2)C1.

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

The InChIKey is SEAQBTYHERQTEF-NWAUXBRISA-N. The full InChI is InChI=1S/C42H37N5/c1-27-15-29-16-28(2)23-42(22-27,24-29)38-18-30(25-43)17-37(21-38)34-11-10-33-20-35(13-12-32(33)19-34)40-45-39(31-7-4-3-5-8-31)46-41(47-40)36-9-6-14-44-26-36/h3-14,17-21,26-29H,15-16,22-24H2,1-2H3/t27-,28+,29?,42?.

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

3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile has a molecular weight of 611.79 g/mol, XLogP of 10.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-[6-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 174078624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).