3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide

C51H53N9O2 — CID 160699416

IUPAC3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
SMILESO=C(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C26H27N5O.C25H26N4O/c32-26(24-15-7-6-14-23(24)21-11-4-3-5-12-21)28-17-8-1-2-9-18-31-20-25(29-30-31)22-13-10-16-27-19-22;1(8-17-29-20-24(27-28-29)22-13-10-16-26-19-22)2-9-18-30-25-15-7-6-14-23(25)21-11-4-3-5-12-21/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H,28,32);3-7,10-16,19-20H,1-2,8-9,17-18H2
InChIKeyRQKPMVRZUKJWSV-UHFFFAOYSA-N
MW824.05 g/mol
LogP10.64
Rot. Bonds20

About 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide

3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide (PubChem CID 160699416) has the molecular formula C51H53N9O2 and a molecular weight of 824.05 g/mol. Its IUPAC name is 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide.

Molecular Properties

Compound Name3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
PubChem CID160699416
Molecular FormulaC51H53N9O2
Molecular Weight824.05 g/mol
Exact Mass823.43
IUPAC Name3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide
SMILESO=C(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C26H27N5O.C25H26N4O/c32-26(24-15-7-6-14-23(24)21-11-4-3-5-12-21)28-17-8-1-2-9-18-31-20-25(29-30-31)22-13-10-16-27-19-22;1(8-17-29-20-24(27-28-29)22-13-10-16-26-19-22)2-9-18-30-25-15-7-6-14-23(25)21-11-4-3-5-12-21/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H,28,32);3-7,10-16,19-20H,1-2,8-9,17-18H2
InChIKeyRQKPMVRZUKJWSV-UHFFFAOYSA-N
XLogP10.64
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.05
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
2-phenyl-N-[2-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]ethyl]benzamide
CID 86305276
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
CID 130240790
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
3-[1-[4-[3-(2-phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328
N-(2-methoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44820065
N-(6-oxo-8-pyridin-3-yloctyl)-2-(2-phenylphenoxy)acetamide
CID 149030171
3-[2-(2-methoxyethoxy)phenyl]pyridine
CID 141192201
1-(2-phenylphenyl)-4-[4-[(4-pyridin-3-yltriazol-1-yl)methyl]phenyl]butan-1-one
CID 159230522

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide?
The IUPAC name of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide (CID 160699416) is 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide.
What is the SMILES notation for 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide?
The canonical SMILES for 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide is O=C(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2OCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide?
The InChIKey is RQKPMVRZUKJWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O.C25H26N4O/c32-26(24-15-7-6-14-23(24)21-11-4-3-5-12-21)28-17-8-1-2-9-18-31-20-25(29-30-31)22-13-10-16-27-19-22;1(8-17-29-20-24(27-28-29)22-13-10-16-26-19-22)2-9-18-30-25-15-7-6-14-23(25)21-11-4-3-5-12-21/h3-7,10-16,19-20H,1-2,8-9,17-18H2,(H,28,32);3-7,10-16,19-20H,1-2,8-9,17-18H2.
What are the key properties of 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide?
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide has a molecular weight of 824.05 g/mol, XLogP of 10.64, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine;2-phenyl-N-[6-(4-pyridin-3-yltriazol-1-yl)hexyl]benzamide is sourced from PubChem (CID 160699416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).