1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene

C36H26O2 — CID 71734446

IUPAC1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene
SMILESCc1ccc(Oc2cc(Oc3ccc(C)cc3)c(C#Cc3ccccc3)cc2C#Cc2ccccc2)cc1
InChIInChI=1S/C36H26O2/c1-27-13-21-33(22-14-27)37-35-26-36(38-34-23-15-28(2)16-24-34)32(20-18-30-11-7-4-8-12-30)25-31(35)19-17-29-9-5-3-6-10-29/h3-16,21-26H,1-2H3
InChIKeyNAAZWUPQRGJKMU-UHFFFAOYSA-N
MW490.60 g/mol
LogP8.69
Rot. Bonds4

About 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene

1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene (PubChem CID 71734446) has the molecular formula C36H26O2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene
PubChem CID71734446
Molecular FormulaC36H26O2
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene
SMILESCc1ccc(Oc2cc(Oc3ccc(C)cc3)c(C#Cc3ccccc3)cc2C#Cc2ccccc2)cc1
InChIInChI=1S/C36H26O2/c1-27-13-21-33(22-14-27)37-35-26-36(38-34-23-15-28(2)16-24-34)32(20-18-30-11-7-4-8-12-30)25-31(35)19-17-29-9-5-3-6-10-29/h3-16,21-26H,1-2H3
InChIKeyNAAZWUPQRGJKMU-UHFFFAOYSA-N
XLogP8.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene?
The IUPAC name of 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene (CID 71734446) is 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene.
What is the SMILES notation for 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene?
The canonical SMILES for 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene is Cc1ccc(Oc2cc(Oc3ccc(C)cc3)c(C#Cc3ccccc3)cc2C#Cc2ccccc2)cc1.
What is the InChIKey of 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene?
The InChIKey is NAAZWUPQRGJKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O2/c1-27-13-21-33(22-14-27)37-35-26-36(38-34-23-15-28(2)16-24-34)32(20-18-30-11-7-4-8-12-30)25-31(35)19-17-29-9-5-3-6-10-29/h3-16,21-26H,1-2H3.
What are the key properties of 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene?
1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene has a molecular weight of 490.60 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methylphenoxy)-2,4-bis(2-phenylethynyl)benzene is sourced from PubChem (CID 71734446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).