3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide

C54H58N12O2S — CID 160936425

IUPAC3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2cn(CCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C27H27N7.C27H31N5O2S/c1(8-17-33-20-26(29-31-33)23-13-10-16-28-19-23)2-9-18-34-21-27(30-32-34)25-15-7-6-14-24(25)22-11-4-3-5-12-22;33-35(34,27-17-9-8-16-25(27)23-13-6-5-7-14-23)29-19-10-3-1-2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24/h3-7,10-16,19-21H,1-2,8-9,17-18H2;5-9,12-18,21-22,29H,1-4,10-11,19-20H2
InChIKeySTYBBILSYGHROY-UHFFFAOYSA-N
MW939.21 g/mol
LogP10.85
Rot. Bonds23

About 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide

3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide (PubChem CID 160936425) has the molecular formula C54H58N12O2S and a molecular weight of 939.21 g/mol. Its IUPAC name is 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
PubChem CID160936425
Molecular FormulaC54H58N12O2S
Molecular Weight939.21 g/mol
Exact Mass938.45
IUPAC Name3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2cn(CCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIInChI=1S/C27H27N7.C27H31N5O2S/c1(8-17-33-20-26(29-31-33)23-13-10-16-28-19-23)2-9-18-34-21-27(30-32-34)25-15-7-6-14-24(25)22-11-4-3-5-12-22;33-35(34,27-17-9-8-16-25(27)23-13-6-5-7-14-23)29-19-10-3-1-2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24/h3-7,10-16,19-21H,1-2,8-9,17-18H2;5-9,12-18,21-22,29H,1-4,10-11,19-20H2
InChIKeySTYBBILSYGHROY-UHFFFAOYSA-N
XLogP10.85
TPSA164.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.21
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide with MolForge

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Related Compounds

N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790
4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
CID 160699416
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
2-phenyl-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
CID 86305276
N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide
CID 154485495
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44820065
4,4,6,6-tetramethyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-ol
CID 123339748
1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one
CID 159230522
3-[1-(methylsulfanylmethyl)triazol-4-yl]pyridine
CID 132850274

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
The IUPAC name of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide (CID 160936425) is 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide is O=S(=O)(NCCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2cn(CCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1.
What is the InChIKey of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
The InChIKey is STYBBILSYGHROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7.C27H31N5O2S/c1(8-17-33-20-26(29-31-33)23-13-10-16-28-19-23)2-9-18-34-21-27(30-32-34)25-15-7-6-14-24(25)22-11-4-3-5-12-22;33-35(34,27-17-9-8-16-25(27)23-13-6-5-7-14-23)29-19-10-3-1-2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24/h3-7,10-16,19-21H,1-2,8-9,17-18H2;5-9,12-18,21-22,29H,1-4,10-11,19-20H2.
What are the key properties of 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide?
3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide has a molecular weight of 939.21 g/mol, XLogP of 10.85, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[4-(2-phenylphenyl)triazol-1-yl]hexyl]triazol-4-yl]pyridine;2-phenyl-N-[8-(4-pyridin-3-yltriazol-1-yl)octyl]benzenesulfonamide is sourced from PubChem (CID 160936425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).