2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile

C69H49N5 — CID 165149669

IUPAC2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccccn2)ccc1CCc1cc(CCc2ccc(-c3ccccn3)cc2C#N)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccccc4)ccn3)cc2-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C69H49N5/c1-71-68-46-59(67-21-11-13-38-73-67)33-31-55(68)25-23-49-40-48(22-24-53-28-32-57(43-61(53)47-70)66-20-10-12-37-72-66)41-60(42-49)62-18-8-9-19-63(62)64-35-34-58(69-45-56(36-39-74-69)51-16-6-3-7-17-51)44-65(64)54-29-26-52(27-30-54)50-14-4-2-5-15-50/h2-21,26-46H,22-25H2
InChIKeyIFVQOKYCJLAJFW-UHFFFAOYSA-N
MW948.19 g/mol
LogP17.20
Rot. Bonds14

About 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile

2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile (PubChem CID 165149669) has the molecular formula C69H49N5 and a molecular weight of 948.19 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile.

Molecular Properties

Compound Name2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
PubChem CID165149669
Molecular FormulaC69H49N5
Molecular Weight948.19 g/mol
Exact Mass947.40
IUPAC Name2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-c2ccccn2)ccc1CCc1cc(CCc2ccc(-c3ccccn3)cc2C#N)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccccc4)ccn3)cc2-c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C69H49N5/c1-71-68-46-59(67-21-11-13-38-73-67)33-31-55(68)25-23-49-40-48(22-24-53-28-32-57(43-61(53)47-70)66-20-10-12-37-72-66)41-60(42-49)62-18-8-9-19-63(62)64-35-34-58(69-45-56(36-39-74-69)51-16-6-3-7-17-51)44-65(64)54-29-26-52(27-30-54)50-14-4-2-5-15-50/h2-21,26-46H,22-25H2
InChIKeyIFVQOKYCJLAJFW-UHFFFAOYSA-N
XLogP17.20
TPSA66.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile 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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-[4-(3-phenylphenyl)phenyl]phenyl]pyridine
CID 164776327
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile
CID 153458243
2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
CID 165149197
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-5-phenylphenyl]-3-(4-phenylphenyl)phenyl]-4-phenylpyridine
CID 148872624
5-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]benzene-1,3-dicarbonitrile
CID 165148385
2-[4-[2-[3,5-bis[2-(2-bromo-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-3-bromophenyl]pyridine
CID 165148641
2-[4-[2-[3,5-bis[2-[4-(6-phenyl-2-pyridinyl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-(4-phenylphenyl)pyridine
CID 165148975
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[4,5-difluoro-2-(4-pyridin-2-ylphenyl)phenyl]phenyl]ethyl]-3-(4-phenylphenyl)phenyl]pyridine
CID 165149037
2-[4-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]-4-fluorophenyl]phenyl]-4-(4-phenylphenyl)pyridine
CID 165148303
[4-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-pyridinyl]phenyl]-trimethylsilane
CID 165148525
2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 153434547

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
The IUPAC name of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile (CID 165149669) is 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile.
What is the SMILES notation for 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
The canonical SMILES for 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile is [C-]#[N+]c1cc(-c2ccccn2)ccc1CCc1cc(CCc2ccc(-c3ccccn3)cc2C#N)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccccc4)ccn3)cc2-c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
The InChIKey is IFVQOKYCJLAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49N5/c1-71-68-46-59(67-21-11-13-38-73-67)33-31-55(68)25-23-49-40-48(22-24-53-28-32-57(43-61(53)47-70)66-20-10-12-37-72-66)41-60(42-49)62-18-8-9-19-63(62)64-35-34-58(69-45-56(36-39-74-69)51-16-6-3-7-17-51)44-65(64)54-29-26-52(27-30-54)50-14-4-2-5-15-50/h2-21,26-46H,22-25H2.
What are the key properties of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile?
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile has a molecular weight of 948.19 g/mol, XLogP of 17.20, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 165149669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).