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

C34H33N3 — CID 174078563

IUPAC4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccc(C#N)cc5)nc(-c5ccccc5)n4)cc3)(C2)C1
InChIInChI=1S/C34H33N3/c1-23-16-26-17-24(2)20-34(19-23,21-26)30-14-12-28(13-15-30)32-18-31(27-10-8-25(22-35)9-11-27)36-33(37-32)29-6-4-3-5-7-29/h3-15,18,23-24,26H,16-17,19-21H2,1-2H3/t23-,24+,26?,34?
InChIKeyJALLUZYKTYHEPM-JYZHEPTMSA-N
MW483.66 g/mol
LogP8.45
Rot. Bonds4

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

4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 174078563) has the molecular formula C34H33N3 and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
PubChem CID174078563
Molecular FormulaC34H33N3
Molecular Weight483.66 g/mol
Exact Mass483.27
IUPAC Name4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccc(C#N)cc5)nc(-c5ccccc5)n4)cc3)(C2)C1
InChIInChI=1S/C34H33N3/c1-23-16-26-17-24(2)20-34(19-23,21-26)30-14-12-28(13-15-30)32-18-31(27-10-8-25(22-35)9-11-27)36-33(37-32)29-6-4-3-5-7-29/h3-15,18,23-24,26H,16-17,19-21H2,1-2H3/t23-,24+,26?,34?
InChIKeyJALLUZYKTYHEPM-JYZHEPTMSA-N
XLogP8.45
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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-[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-[(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
4-[4-[4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077653
4-[2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-[3-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
CID 174078185
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
2-[4-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077470
4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile
CID 174077946
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
3-[4-[4-[2-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 174078909

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile (CID 174078563) is 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4cc(-c5ccc(C#N)cc5)nc(-c5ccccc5)n4)cc3)(C2)C1.
What is the InChIKey of 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is JALLUZYKTYHEPM-JYZHEPTMSA-N. The full InChI is InChI=1S/C34H33N3/c1-23-16-26-17-24(2)20-34(19-23,21-26)30-14-12-28(13-15-30)32-18-31(27-10-8-25(22-35)9-11-27)36-33(37-32)29-6-4-3-5-7-29/h3-15,18,23-24,26H,16-17,19-21H2,1-2H3/t23-,24+,26?,34?.
What are the key properties of 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 483.66 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 174078563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).