4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine

C40H48N14 — CID 46867167

IUPAC4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine
SMILESCCCCn1cc(-c2cc(-c3ccc(-c4cc(-c5cn(CCCC)nn5)nc(-c5cn(CCCC)nn5)c4)cc3)cc(-c3cn(CCCC)nn3)n2)nn1
InChIInChI=1S/C40H48N14/c1-5-9-17-51-25-37(43-47-51)33-21-31(22-34(41-33)38-26-52(48-44-38)18-10-6-2)29-13-15-30(16-14-29)32-23-35(39-27-53(49-45-39)19-11-7-3)42-36(24-32)40-28-54(50-46-40)20-12-8-4/h13-16,21-28H,5-12,17-20H2,1-4H3
InChIKeySPKXZQPIYKRITI-UHFFFAOYSA-N
MW724.92 g/mol
LogP8.05
Rot. Bonds18

About 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine

4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine (PubChem CID 46867167) has the molecular formula C40H48N14 and a molecular weight of 724.92 g/mol. Its IUPAC name is 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine.

Molecular Properties

Compound Name4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine
PubChem CID46867167
Molecular FormulaC40H48N14
Molecular Weight724.92 g/mol
Exact Mass724.42
IUPAC Name4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine
SMILESCCCCn1cc(-c2cc(-c3ccc(-c4cc(-c5cn(CCCC)nn5)nc(-c5cn(CCCC)nn5)c4)cc3)cc(-c3cn(CCCC)nn3)n2)nn1
InChIInChI=1S/C40H48N14/c1-5-9-17-51-25-37(43-47-51)33-21-31(22-34(41-33)38-26-52(48-44-38)18-10-6-2)29-13-15-30(16-14-29)32-23-35(39-27-53(49-45-39)19-11-7-3)42-36(24-32)40-28-54(50-46-40)20-12-8-4/h13-16,21-28H,5-12,17-20H2,1-4H3
InChIKeySPKXZQPIYKRITI-UHFFFAOYSA-N
XLogP8.05
TPSA148.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.92
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine 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-[4-[[4-(4-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155542000
3-[4-[[4-(3-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155564309
3-[1-[6-[4-(2-Phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine
CID 86306022
3-[1-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-4-yl]pyridine
CID 86306023
3-[1-[8-[4-(2-Phenylphenyl)triazol-1-yl]octyl]triazol-4-yl]pyridine
CID 86306024
8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-2-(1-methyl-1H-pyrazol-5-yl)-1,6-naphthyridine
CID 118660621
3-[4-[[4-(2-Fluorophenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155524105
4-(4-(4-(2H-1,2,3-triazol-4-yl)phenyl)-1-methyl-1H-pyrazol-3-yl)pyridine
CID 54587569
3-[1-[7-[1-(2-Phenylphenyl)triazol-4-yl]heptyl]triazol-4-yl]pyridine
CID 137644786
3-[4-[7-[4-(2-Phenylphenyl)triazol-1-yl]heptyl]triazol-1-yl]pyridine
CID 137656922
3-[4-[(4-Phenyltriazol-1-yl)methyl]phenyl]pyridine
CID 155556917
Anticancer agent 54
CID 162653636

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine?
The IUPAC name of 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine (CID 46867167) is 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine.
What is the SMILES notation for 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine?
The canonical SMILES for 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine is CCCCn1cc(-c2cc(-c3ccc(-c4cc(-c5cn(CCCC)nn5)nc(-c5cn(CCCC)nn5)c4)cc3)cc(-c3cn(CCCC)nn3)n2)nn1.
What is the InChIKey of 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine?
The InChIKey is SPKXZQPIYKRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N14/c1-5-9-17-51-25-37(43-47-51)33-21-31(22-34(41-33)38-26-52(48-44-38)18-10-6-2)29-13-15-30(16-14-29)32-23-35(39-27-53(49-45-39)19-11-7-3)42-36(24-32)40-28-54(50-46-40)20-12-8-4/h13-16,21-28H,5-12,17-20H2,1-4H3.
What are the key properties of 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine?
4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine has a molecular weight of 724.92 g/mol, XLogP of 8.05, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(1-butyltriazol-4-yl)-4-pyridinyl]phenyl]-2,6-bis(1-butyltriazol-4-yl)pyridine is sourced from PubChem (CID 46867167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).