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

C56H48N4 — CID 174078879

IUPAC4-[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
SMILESCCC1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccc(C#N)cc6)cc(-c6ccc7ccccc7c6)c5)n4)cc3)(C1)C2
InChIInChI=1S/C56H48N4/c1-3-38-28-40-27-37(2)33-56(34-38,35-40)52-25-23-46(24-26-52)54-58-53(45-20-17-43(18-21-45)41-9-5-4-6-10-41)59-55(60-54)51-31-49(44-15-13-39(36-57)14-16-44)30-50(32-51)48-22-19-42-11-7-8-12-47(42)29-48/h4-26,29-32,37-38,40H,3,27-28,33-35H2,1-2H3/t37-,38?,40-,56?/m0/s1
InChIKeyZBULAFNUAPNKQG-WLDCYDMESA-N
MW777.03 g/mol
LogP14.39
Rot. Bonds8

About 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

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 (PubChem CID 174078879) has the molecular formula C56H48N4 and a molecular weight of 777.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID174078879
Molecular FormulaC56H48N4
Molecular Weight777.03 g/mol
Exact Mass776.39
IUPAC Name4-[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
SMILESCCC1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccc(C#N)cc6)cc(-c6ccc7ccccc7c6)c5)n4)cc3)(C1)C2
InChIInChI=1S/C56H48N4/c1-3-38-28-40-27-37(2)33-56(34-38,35-40)52-25-23-46(24-26-52)54-58-53(45-20-17-43(18-21-45)41-9-5-4-6-10-41)59-55(60-54)51-31-49(44-15-13-39(36-57)14-16-44)30-50(32-51)48-22-19-42-11-7-8-12-47(42)29-48/h4-26,29-32,37-38,40H,3,27-28,33-35H2,1-2H3/t37-,38?,40-,56?/m0/s1
InChIKeyZBULAFNUAPNKQG-WLDCYDMESA-N
XLogP14.39
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-[7-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenanthren-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174077624
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
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-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563
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
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-[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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]benzonitrile
CID 174077712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1C[C@@H]2C[C@H](C)CC(c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccc(C#N)cc6)cc(-c6ccc7ccccc7c6)c5)n4)cc3)(C1)C2.
What is the InChIKey of 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?
The InChIKey is ZBULAFNUAPNKQG-WLDCYDMESA-N. The full InChI is InChI=1S/C56H48N4/c1-3-38-28-40-27-37(2)33-56(34-38,35-40)52-25-23-46(24-26-52)54-58-53(45-20-17-43(18-21-45)41-9-5-4-6-10-41)59-55(60-54)51-31-49(44-15-13-39(36-57)14-16-44)30-50(32-51)48-22-19-42-11-7-8-12-47(42)29-48/h4-26,29-32,37-38,40H,3,27-28,33-35H2,1-2H3/t37-,38?,40-,56?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 777.03 g/mol, XLogP of 14.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174078879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).