[1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone

C36H26N6O4 — CID 123510250

IUPAC[1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone
SMILESCc1cccc(O)c1-n1cc(C(=O)c2ccc3ccc(-c4cc(C)c(-n5cc(C(=O)c6ccccc6)nn5)c(O)c4)cc3c2)nn1
InChIInChI=1S/C36H26N6O4/c1-21-7-6-10-31(43)33(21)41-20-30(38-39-41)36(46)26-14-12-23-11-13-25(16-28(23)17-26)27-15-22(2)34(32(44)18-27)42-19-29(37-40-42)35(45)24-8-4-3-5-9-24/h3-20,43-44H,1-2H3
InChIKeyBSLWHKKITJCUFP-UHFFFAOYSA-N
MW606.64 g/mol
LogP6.16
Rot. Bonds7

About [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone

[1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone (PubChem CID 123510250) has the molecular formula C36H26N6O4 and a molecular weight of 606.64 g/mol. Its IUPAC name is [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone
PubChem CID123510250
Molecular FormulaC36H26N6O4
Molecular Weight606.64 g/mol
Exact Mass606.20
IUPAC Name[1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone
SMILESCc1cccc(O)c1-n1cc(C(=O)c2ccc3ccc(-c4cc(C)c(-n5cc(C(=O)c6ccccc6)nn5)c(O)c4)cc3c2)nn1
InChIInChI=1S/C36H26N6O4/c1-21-7-6-10-31(43)33(21)41-20-30(38-39-41)36(46)26-14-12-23-11-13-25(16-28(23)17-26)27-15-22(2)34(32(44)18-27)42-19-29(37-40-42)35(45)24-8-4-3-5-9-24/h3-20,43-44H,1-2H3
InChIKeyBSLWHKKITJCUFP-UHFFFAOYSA-N
XLogP6.16
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone?
The IUPAC name of [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone (CID 123510250) is [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone?
The canonical SMILES for [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone is Cc1cccc(O)c1-n1cc(C(=O)c2ccc3ccc(-c4cc(C)c(-n5cc(C(=O)c6ccccc6)nn5)c(O)c4)cc3c2)nn1.
What is the InChIKey of [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone?
The InChIKey is BSLWHKKITJCUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N6O4/c1-21-7-6-10-31(43)33(21)41-20-30(38-39-41)36(46)26-14-12-23-11-13-25(16-28(23)17-26)27-15-22(2)34(32(44)18-27)42-19-29(37-40-42)35(45)24-8-4-3-5-9-24/h3-20,43-44H,1-2H3.
What are the key properties of [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone?
[1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone has a molecular weight of 606.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-hydroxy-4-[7-[1-(2-hydroxy-6-methylphenyl)triazole-4-carbonyl]naphthalen-2-yl]-6-methylphenyl]triazol-4-yl]-phenylmethanone is sourced from PubChem (CID 123510250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).