4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile

C71H56N4 — CID 169297564

IUPAC4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccc(C#N)cc4)cc3)c2)cc1-c1c(C)cccc1C
InChIInChI=1S/C71H56N4/c1-48-11-10-12-49(2)71(48)66-45-70(75-47-50(66)3)61-37-38-65(67(44-61)58-35-33-57(34-36-58)56-27-25-53(46-72)26-28-56)64-14-5-4-13-63(64)62-42-54(19-17-51-21-29-59(30-22-51)68-15-6-8-39-73-68)41-55(43-62)20-18-52-23-31-60(32-24-52)69-16-7-9-40-74-69/h4-16,21-45,47H,17-20H2,1-3H3/i3D3
InChIKeyLUVXXDUFFLNESO-HPRDVNIFSA-N
MW968.28 g/mol
LogP17.57
Rot. Bonds15

About 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile

4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile (PubChem CID 169297564) has the molecular formula C71H56N4 and a molecular weight of 968.28 g/mol. Its IUPAC name is 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile
PubChem CID169297564
Molecular FormulaC71H56N4
Molecular Weight968.28 g/mol
Exact Mass967.47
IUPAC Name4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccc(C#N)cc4)cc3)c2)cc1-c1c(C)cccc1C
InChIInChI=1S/C71H56N4/c1-48-11-10-12-49(2)71(48)66-45-70(75-47-50(66)3)61-37-38-65(67(44-61)58-35-33-57(34-36-58)56-27-25-53(46-72)26-28-56)64-14-5-4-13-63(64)62-42-54(19-17-51-21-29-59(30-22-51)68-15-6-8-39-73-68)41-55(43-62)20-18-52-23-31-60(32-24-52)69-16-7-9-40-74-69/h4-16,21-45,47H,17-20H2,1-3H3/i3D3
InChIKeyLUVXXDUFFLNESO-HPRDVNIFSA-N
XLogP17.57
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.28
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]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

4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]-3-fluorobenzonitrile
CID 169297634
2-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[5-(2-deuteriopropan-2-yl)-2-pyridinyl]phenyl]-2,6-dimethylphenyl]benzene-1,4-dicarbonitrile
CID 169297711
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-[4-(3-phenylphenyl)phenyl]phenyl]pyridine
CID 164776327
5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile
CID 165148385
4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)
CID 169297658
2-[4-[4-fluoro-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]pyridine
CID 165149243
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]pyridine
CID 165148204
1-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]indazole
CID 165149239
4-[3-cyano-4-[2-[2-[3-[2-[4-(4-methyl-2-pyridinyl)phenyl]ethyl]-5-[2-[4-(5-methyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]-5-pyridin-2-ylphenyl]phenyl]-2-(2,2-dimethylpropyl)benzonitrile
CID 169297737
4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine
CID 165149274
2-[3-phenyl-4-[2-[3-[2-[2-phenyl-4-[4-phenyl-3-(trideuteriomethyl)phenyl]phenyl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 156621495
4-methyl-5-phenyl-2-[3-phenyl-4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]-5-[[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]methyl]phenyl]phenyl]phenyl]pyridine
CID 155609116

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile (CID 169297564) is 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile is [2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5ccccn5)cc4)cc(CCc4ccc(-c5ccccn5)cc4)c3)c(-c3ccc(-c4ccc(C#N)cc4)cc3)c2)cc1-c1c(C)cccc1C.
What is the InChIKey of 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile?
The InChIKey is LUVXXDUFFLNESO-HPRDVNIFSA-N. The full InChI is InChI=1S/C71H56N4/c1-48-11-10-12-49(2)71(48)66-45-70(75-47-50(66)3)61-37-38-65(67(44-61)58-35-33-57(34-36-58)56-27-25-53(46-72)26-28-56)64-14-5-4-13-63(64)62-42-54(19-17-51-21-29-59(30-22-51)68-15-6-8-39-73-68)41-55(43-62)20-18-52-23-31-60(32-24-52)69-16-7-9-40-74-69/h4-16,21-45,47H,17-20H2,1-3H3/i3D3.
What are the key properties of 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile?
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile has a molecular weight of 968.28 g/mol, XLogP of 17.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 169297564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).