4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole

C36H38N6O2 — CID 164627381

IUPAC4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole
SMILESCc1ccc(C(C)C)c(OCc2cn(-c3cccc4c(-n5cc(COc6cc(C)ccc6C(C)C)nn5)cccc34)nn2)c1
InChIInChI=1S/C36H38N6O2/c1-23(2)29-15-13-25(5)17-35(29)43-21-27-19-41(39-37-27)33-11-7-10-32-31(33)9-8-12-34(32)42-20-28(38-40-42)22-44-36-18-26(6)14-16-30(36)24(3)4/h7-20,23-24H,21-22H2,1-6H3
InChIKeyJBXSXJLRQMPNSV-UHFFFAOYSA-N
MW586.74 g/mol
LogP8.02
Rot. Bonds10

About 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole (PubChem CID 164627381) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole.

Molecular Properties

Compound Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole
PubChem CID164627381
Molecular FormulaC36H38N6O2
Molecular Weight586.74 g/mol
Exact Mass586.31
IUPAC Name4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole
SMILESCc1ccc(C(C)C)c(OCc2cn(-c3cccc4c(-n5cc(COc6cc(C)ccc6C(C)C)nn5)cccc34)nn2)c1
InChIInChI=1S/C36H38N6O2/c1-23(2)29-15-13-25(5)17-35(29)43-21-27-19-41(39-37-27)33-11-7-10-32-31(33)9-8-12-34(32)42-20-28(38-40-42)22-44-36-18-26(6)14-16-30(36)24(3)4/h7-20,23-24H,21-22H2,1-6H3
InChIKeyJBXSXJLRQMPNSV-UHFFFAOYSA-N
XLogP8.02
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole?
The IUPAC name of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole (CID 164627381) is 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole.
What is the SMILES notation for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole?
The canonical SMILES for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole is Cc1ccc(C(C)C)c(OCc2cn(-c3cccc4c(-n5cc(COc6cc(C)ccc6C(C)C)nn5)cccc34)nn2)c1.
What is the InChIKey of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole?
The InChIKey is JBXSXJLRQMPNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O2/c1-23(2)29-15-13-25(5)17-35(29)43-21-27-19-41(39-37-27)33-11-7-10-32-31(33)9-8-12-34(32)42-20-28(38-40-42)22-44-36-18-26(6)14-16-30(36)24(3)4/h7-20,23-24H,21-22H2,1-6H3.
What are the key properties of 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole?
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole has a molecular weight of 586.74 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-[5-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]naphthalen-1-yl]triazole is sourced from PubChem (CID 164627381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).