3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol

C36H26O2 — CID 20634068

IUPAC3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol
SMILESOc1ccc(Cc2c3ccccc3cc3ccccc23)c(OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C36H26O2/c37-29-18-17-28(21-34-30-13-5-1-9-24(30)19-25-10-2-6-14-31(25)34)36(22-29)38-23-35-32-15-7-3-11-26(32)20-27-12-4-8-16-33(27)35/h1-20,22,37H,21,23H2
InChIKeyAZZFYRIHUFDBMD-UHFFFAOYSA-N
MW490.60 g/mol
LogP9.17
Rot. Bonds5

About 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol

3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol (PubChem CID 20634068) has the molecular formula C36H26O2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol.

Molecular Properties

Compound Name3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol
PubChem CID20634068
Molecular FormulaC36H26O2
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol
SMILESOc1ccc(Cc2c3ccccc3cc3ccccc23)c(OCc2c3ccccc3cc3ccccc23)c1
InChIInChI=1S/C36H26O2/c37-29-18-17-28(21-34-30-13-5-1-9-24(30)19-25-10-2-6-14-31(25)34)36(22-29)38-23-35-32-15-7-3-11-26(32)20-27-12-4-8-16-33(27)35/h1-20,22,37H,21,23H2
InChIKeyAZZFYRIHUFDBMD-UHFFFAOYSA-N
XLogP9.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol?
The IUPAC name of 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol (CID 20634068) is 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol.
What is the SMILES notation for 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol?
The canonical SMILES for 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol is Oc1ccc(Cc2c3ccccc3cc3ccccc23)c(OCc2c3ccccc3cc3ccccc23)c1.
What is the InChIKey of 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol?
The InChIKey is AZZFYRIHUFDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O2/c37-29-18-17-28(21-34-30-13-5-1-9-24(30)19-25-10-2-6-14-31(25)34)36(22-29)38-23-35-32-15-7-3-11-26(32)20-27-12-4-8-16-33(27)35/h1-20,22,37H,21,23H2.
What are the key properties of 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol?
3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol has a molecular weight of 490.60 g/mol, XLogP of 9.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anthracen-9-ylmethoxy)-4-(anthracen-9-ylmethyl)phenol is sourced from PubChem (CID 20634068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).