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

C45H40N4 — CID 174077508

IUPAC3-[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
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5cc(C#N)cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)cc3)(C2)C1
InChIInChI=1S/C45H40N4/c1-30-21-32-22-31(2)27-45(26-30,28-32)41-19-17-35(18-20-41)34-13-15-36(16-14-34)39-23-33(29-46)24-40(25-39)44-48-42(37-9-5-3-6-10-37)47-43(49-44)38-11-7-4-8-12-38/h3-20,23-25,30-32H,21-22,26-28H2,1-2H3/t30-,31+,32?,45?
InChIKeyJBZZNVNLNVEYOZ-CAGWRJSWSA-N
MW636.84 g/mol
LogP11.18
Rot. Bonds6

About 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

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 (PubChem CID 174077508) has the molecular formula C45H40N4 and a molecular weight of 636.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID174077508
Molecular FormulaC45H40N4
Molecular Weight636.84 g/mol
Exact Mass636.33
IUPAC Name3-[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
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5cc(C#N)cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)cc3)(C2)C1
InChIInChI=1S/C45H40N4/c1-30-21-32-22-31(2)27-45(26-30,28-32)41-19-17-35(18-20-41)34-13-15-36(16-14-34)39-23-33(29-46)24-40(25-39)44-48-42(37-9-5-3-6-10-37)47-43(49-44)38-11-7-4-8-12-38/h3-20,23-25,30-32H,21-22,26-28H2,1-2H3/t30-,31+,32?,45?
InChIKeyJBZZNVNLNVEYOZ-CAGWRJSWSA-N
XLogP11.18
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
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
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,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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CC2C[C@H](C)CC(c3ccc(-c4ccc(-c5cc(C#N)cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)cc3)(C2)C1.
What is the InChIKey of 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?
The InChIKey is JBZZNVNLNVEYOZ-CAGWRJSWSA-N. The full InChI is InChI=1S/C45H40N4/c1-30-21-32-22-31(2)27-45(26-30,28-32)41-19-17-35(18-20-41)34-13-15-36(16-14-34)39-23-33(29-46)24-40(25-39)44-48-42(37-9-5-3-6-10-37)47-43(49-44)38-11-7-4-8-12-38/h3-20,23-25,30-32H,21-22,26-28H2,1-2H3/t30-,31+,32?,45?.
What are the key properties of 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?
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 has a molecular weight of 636.84 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174077508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).