4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole

C41H38N6O4 — CID 139181838

IUPAC4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole
SMILESCOCCOCCOCCOc1cc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)c1
InChIInChI=1S/C41H38N6O4/c1-48-20-21-49-22-23-50-24-25-51-39-27-35(40-29-46(44-42-40)37-16-12-33(13-17-37)31-8-4-2-5-9-31)26-36(28-39)41-30-47(45-43-41)38-18-14-34(15-19-38)32-10-6-3-7-11-32/h2-19,26-30H,20-25H2,1H3
InChIKeyRVLDGPRNLAMNIY-UHFFFAOYSA-N
MW678.79 g/mol
LogP7.57
Rot. Bonds16

About 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole

4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole (PubChem CID 139181838) has the molecular formula C41H38N6O4 and a molecular weight of 678.79 g/mol. Its IUPAC name is 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole.

Molecular Properties

Compound Name4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole
PubChem CID139181838
Molecular FormulaC41H38N6O4
Molecular Weight678.79 g/mol
Exact Mass678.30
IUPAC Name4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole
SMILESCOCCOCCOCCOc1cc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)c1
InChIInChI=1S/C41H38N6O4/c1-48-20-21-49-22-23-50-24-25-51-39-27-35(40-29-46(44-42-40)37-16-12-33(13-17-37)31-8-4-2-5-9-31)26-36(28-39)41-30-47(45-43-41)38-18-14-34(15-19-38)32-10-6-3-7-11-32/h2-19,26-30H,20-25H2,1H3
InChIKeyRVLDGPRNLAMNIY-UHFFFAOYSA-N
XLogP7.57
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate
CID 101455863
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162651464
4-[4-(4-phenyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162662895
3-[1-[4-(3,5-dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
CID 171057794
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole?
The IUPAC name of 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole (CID 139181838) is 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole.
What is the SMILES notation for 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole?
The canonical SMILES for 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole is COCCOCCOCCOc1cc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)c1.
What is the InChIKey of 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole?
The InChIKey is RVLDGPRNLAMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N6O4/c1-48-20-21-49-22-23-50-24-25-51-39-27-35(40-29-46(44-42-40)37-16-12-33(13-17-37)31-8-4-2-5-9-31)26-36(28-39)41-30-47(45-43-41)38-18-14-34(15-19-38)32-10-6-3-7-11-32/h2-19,26-30H,20-25H2,1H3.
What are the key properties of 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole?
4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole has a molecular weight of 678.79 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole is sourced from PubChem (CID 139181838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).