3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H48N4 — CID 174077699

IUPAC3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(C4(c5ccccc5)c5ccccc5-c5c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccc(C#N)c8)cc7)n6)cccc54)cc3)(C2)C1
InChIInChI=1S/C58H48N4/c1-38-31-41-32-39(2)35-57(34-38,36-41)46-27-29-48(30-28-46)58(47-17-7-4-8-18-47)51-21-10-9-19-49(51)53-50(20-12-22-52(53)58)56-61-54(43-14-5-3-6-15-43)60-55(62-56)44-25-23-42(24-26-44)45-16-11-13-40(33-45)37-59/h3-30,33,38-39,41H,31-32,34-36H2,1-2H3/t38-,39+,41?,57?,58?
InChIKeyIYIVTIAFRCVJNM-ZZHPSKNWSA-N
MW801.05 g/mol
LogP13.88
Rot. Bonds7

About 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 174077699) has the molecular formula C58H48N4 and a molecular weight of 801.05 g/mol. Its IUPAC name is 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID174077699
Molecular FormulaC58H48N4
Molecular Weight801.05 g/mol
Exact Mass800.39
IUPAC Name3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESC[C@@H]1CC2C[C@H](C)CC(c3ccc(C4(c5ccccc5)c5ccccc5-c5c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccc(C#N)c8)cc7)n6)cccc54)cc3)(C2)C1
InChIInChI=1S/C58H48N4/c1-38-31-41-32-39(2)35-57(34-38,36-41)46-27-29-48(30-28-46)58(47-17-7-4-8-18-47)51-21-10-9-19-49(51)53-50(20-12-22-52(53)58)56-61-54(43-14-5-3-6-15-43)60-55(62-56)44-25-23-42(24-26-44)45-16-11-13-40(33-45)37-59/h3-30,33,38-39,41H,31-32,34-36H2,1-2H3/t38-,39+,41?,57?,58?
InChIKeyIYIVTIAFRCVJNM-ZZHPSKNWSA-N
XLogP13.88
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.05
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]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

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-[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
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-[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
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
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-[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-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile
CID 174077906
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-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
CID 168808357
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-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 174078563

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 174077699) is 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc(C4(c5ccccc5)c5ccccc5-c5c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccc(C#N)c8)cc7)n6)cccc54)cc3)(C2)C1.
What is the InChIKey of 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is IYIVTIAFRCVJNM-ZZHPSKNWSA-N. The full InChI is InChI=1S/C58H48N4/c1-38-31-41-32-39(2)35-57(34-38,36-41)46-27-29-48(30-28-46)58(47-17-7-4-8-18-47)51-21-10-9-19-49(51)53-50(20-12-22-52(53)58)56-61-54(43-14-5-3-6-15-43)60-55(62-56)44-25-23-42(24-26-44)45-16-11-13-40(33-45)37-59/h3-30,33,38-39,41H,31-32,34-36H2,1-2H3/t38-,39+,41?,57?,58?.
What are the key properties of 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 801.05 g/mol, XLogP of 13.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[9-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-9-phenylfluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 174077699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).