2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione

C28H25N3O2 — CID 25011723

IUPAC2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
SMILESCCCCCc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1
InChIInChI=1S/C28H25N3O2/c1-2-3-4-7-19-10-13-21(14-11-19)26-18-31(30-29-26)17-20-12-15-24-25(16-20)28(33)23-9-6-5-8-22(23)27(24)32/h5-6,8-16,18H,2-4,7,17H2,1H3
InChIKeyXGQKOHFURPOYNY-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.50
Rot. Bonds7

About 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione

2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione (PubChem CID 25011723) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
PubChem CID25011723
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
SMILESCCCCCc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1
InChIInChI=1S/C28H25N3O2/c1-2-3-4-7-19-10-13-21(14-11-19)26-18-31(30-29-26)17-20-12-15-24-25(16-20)28(33)23-9-6-5-8-22(23)27(24)32/h5-6,8-16,18H,2-4,7,17H2,1H3
InChIKeyXGQKOHFURPOYNY-UHFFFAOYSA-N
XLogP5.50
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octylanthracene-9,10-dione
CID 141254876
2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357
2-propylanthracene-9,10-dione
CID 22643716
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
CID 174787165
1-benzyl-4-pentyltriazole
CID 71590860
4-[4-(4-propylphenyl)triazol-1-yl]butanamide
CID 137472849
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione (CID 25011723) is 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione is CCCCCc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1.
What is the InChIKey of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
The InChIKey is XGQKOHFURPOYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-2-3-4-7-19-10-13-21(14-11-19)26-18-31(30-29-26)17-20-12-15-24-25(16-20)28(33)23-9-6-5-8-22(23)27(24)32/h5-6,8-16,18H,2-4,7,17H2,1H3.
What are the key properties of 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione?
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione has a molecular weight of 435.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione is sourced from PubChem (CID 25011723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).