3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile

C39H33N5O — CID 139626458

IUPAC3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile
SMILESCCCC(=O)C(C#N)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H33N5O/c1-2-14-37(45)31(28-40)27-29-23-25-30(26-24-29)35-21-12-13-22-36(35)38-41-42-43-44(38)39(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-13,15-26,31H,2,14,27H2,1H3
InChIKeyFELPOONGCXLYDT-UHFFFAOYSA-N
MW587.73 g/mol
LogP7.90
Rot. Bonds11

About 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile

3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile (PubChem CID 139626458) has the molecular formula C39H33N5O and a molecular weight of 587.73 g/mol. Its IUPAC name is 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile.

Molecular Properties

Compound Name3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile
PubChem CID139626458
Molecular FormulaC39H33N5O
Molecular Weight587.73 g/mol
Exact Mass587.27
IUPAC Name3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile
SMILESCCCC(=O)C(C#N)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H33N5O/c1-2-14-37(45)31(28-40)27-29-23-25-30(26-24-29)35-21-12-13-22-36(35)38-41-42-43-44(38)39(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-13,15-26,31H,2,14,27H2,1H3
InChIKeyFELPOONGCXLYDT-UHFFFAOYSA-N
XLogP7.90
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile 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-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptanenitrile
CID 139626457
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
CID 139650872
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
CID 140986332
2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 58088897
5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70052454
N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]heptan-1-amine
CID 68851238
2-butyl-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile
CID 19036161
methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
CID 71199611
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile?
The IUPAC name of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile (CID 139626458) is 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile.
What is the SMILES notation for 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile?
The canonical SMILES for 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile is CCCC(=O)C(C#N)Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile?
The InChIKey is FELPOONGCXLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O/c1-2-14-37(45)31(28-40)27-29-23-25-30(26-24-29)35-21-12-13-22-36(35)38-41-42-43-44(38)39(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-13,15-26,31H,2,14,27H2,1H3.
What are the key properties of 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile?
3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile has a molecular weight of 587.73 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile is sourced from PubChem (CID 139626458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).