4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile

C47H36N6O — CID 57142702

IUPAC4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
SMILESCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2ccc(C#N)cc2)c(C)n1
InChIInChI=1S/C47H36N6O/c1-33-29-44(45(34(2)49-33)38-26-23-35(31-48)24-27-38)54-32-36-25-28-42(37-15-7-3-8-16-37)43(30-36)46-50-52-53(51-46)47(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-30H,32H2,1-2H3
InChIKeyYNIPMQLNMJNBHP-UHFFFAOYSA-N
MW700.85 g/mol
LogP9.98
Rot. Bonds10

About 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile

4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile (PubChem CID 57142702) has the molecular formula C47H36N6O and a molecular weight of 700.85 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
PubChem CID57142702
Molecular FormulaC47H36N6O
Molecular Weight700.85 g/mol
Exact Mass700.30
IUPAC Name4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
SMILESCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2ccc(C#N)cc2)c(C)n1
InChIInChI=1S/C47H36N6O/c1-33-29-44(45(34(2)49-33)38-26-23-35(31-48)24-27-38)54-32-36-25-28-42(37-15-7-3-8-16-37)43(30-36)46-50-52-53(51-46)47(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-30H,32H2,1-2H3
InChIKeyYNIPMQLNMJNBHP-UHFFFAOYSA-N
XLogP9.98
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]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-iodo-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
CID 15171358
N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide
CID 57206414
2-ethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 56981104
2,6-dimethyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methoxy]-3-pyridin-2-ylpyridine
CID 57206384
4-[2-[[6-ethyl-8-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-1,5-naphthyridin-2-yl]oxy]ethyl]morpholine
CID 57060331
3-(4-methoxyphenyl)-2,6-dimethyl-4-phenylmethoxypyridine
CID 15171436
2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
CID 57236522
[4-phenyl-3-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methanol
CID 19939936
2-[3-(2-trityltetrazol-5-yl)phenyl]benzonitrile
CID 139686025
N-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
CID 139605876
5-(2-chlorophenyl)-2-trityltetrazole
CID 86055303
3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 167346351

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile (CID 57142702) is 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile is Cc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2ccc(C#N)cc2)c(C)n1.
What is the InChIKey of 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
The InChIKey is YNIPMQLNMJNBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N6O/c1-33-29-44(45(34(2)49-33)38-26-23-35(31-48)24-27-38)54-32-36-25-28-42(37-15-7-3-8-16-37)43(30-36)46-50-52-53(51-46)47(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41/h3-30H,32H2,1-2H3.
What are the key properties of 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile has a molecular weight of 700.85 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 57142702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).