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

C41H36N4 — CID 174077483

IUPAC3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3cc(C#N)cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c3)(C2)C1
InChIInChI=1S/C41H36N4/c1-26-15-28-16-27(2)23-41(22-26,24-28)37-18-29(25-42)17-36(21-37)40-44-38(34-13-11-30-7-3-5-9-32(30)19-34)43-39(45-40)35-14-12-31-8-4-6-10-33(31)20-35/h3-14,17-21,26-28H,15-16,22-24H2,1-2H3/t26-,27+,28?,41?
InChIKeyOZHOZPUJYWIFBI-AOEBXXOPSA-N
MW584.77 g/mol
LogP10.15
Rot. Bonds4

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

3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 174077483) has the molecular formula C41H36N4 and a molecular weight of 584.77 g/mol. Its IUPAC name is 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID174077483
Molecular FormulaC41H36N4
Molecular Weight584.77 g/mol
Exact Mass584.29
IUPAC Name3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3cc(C#N)cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c3)(C2)C1
InChIInChI=1S/C41H36N4/c1-26-15-28-16-27(2)23-41(22-26,24-28)37-18-29(25-42)17-36(21-37)40-44-38(34-13-11-30-7-3-5-9-32(30)19-34)43-39(45-40)35-14-12-31-8-4-6-10-33(31)20-35/h3-14,17-21,26-28H,15-16,22-24H2,1-2H3/t26-,27+,28?,41?
InChIKeyOZHOZPUJYWIFBI-AOEBXXOPSA-N
XLogP10.15
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile with MolForge

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Related Compounds

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
4-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
CID 174078073
3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 174077508
3-[4-[4-[4-[(3R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174078655
3-[3-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077800
4-[3-[4-[4-[(5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-2-ylphenyl]benzonitrile
CID 174078879
4-[3-[4-[3-(4-cyanophenyl)-5-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174078239
4-[4-[4,6-bis[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174078148
3-[4-[3-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5-pyridin-4-ylphenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077778
5-[4-[3-(1-adamantyl)phenyl]-6-[4-(1-adamantyl)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-dicarbonitrile
CID 168808397
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
3-[4-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylphenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 174077658

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile (CID 174077483) is 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3cc(C#N)cc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)c3)(C2)C1.
What is the InChIKey of 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is OZHOZPUJYWIFBI-AOEBXXOPSA-N. The full InChI is InChI=1S/C41H36N4/c1-26-15-28-16-27(2)23-41(22-26,24-28)37-18-29(25-42)17-36(21-37)40-44-38(34-13-11-30-7-3-5-9-32(30)19-34)43-39(45-40)35-14-12-31-8-4-6-10-33(31)20-35/h3-14,17-21,26-28H,15-16,22-24H2,1-2H3/t26-,27+,28?,41?.
What are the key properties of 3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile?
3-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 584.77 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 174077483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).