1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene

C40H25BrO2 — CID 11072191

IUPAC1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene
SMILESBrc1cc(COc2ccc3ccc4cccc5ccc2c3c45)cc(COc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C40H25BrO2/c41-32-20-24(22-42-35-17-13-30-9-7-26-3-1-5-28-11-15-33(35)39(30)37(26)28)19-25(21-32)23-43-36-18-14-31-10-8-27-4-2-6-29-12-16-34(36)40(31)38(27)29/h1-21H,22-23H2
InChIKeyCBVGBJPZOWCWOG-UHFFFAOYSA-N
MW617.54 g/mol
LogP11.40
Rot. Bonds6

About 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene

1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene (PubChem CID 11072191) has the molecular formula C40H25BrO2 and a molecular weight of 617.54 g/mol. Its IUPAC name is 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene.

Molecular Properties

Compound Name1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene
PubChem CID11072191
Molecular FormulaC40H25BrO2
Molecular Weight617.54 g/mol
Exact Mass616.10
IUPAC Name1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene
SMILESBrc1cc(COc2ccc3ccc4cccc5ccc2c3c45)cc(COc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C40H25BrO2/c41-32-20-24(22-42-35-17-13-30-9-7-26-3-1-5-28-11-15-33(35)39(30)37(26)28)19-25(21-32)23-43-36-18-14-31-10-8-27-4-2-6-29-12-16-34(36)40(31)38(27)29/h1-21H,22-23H2
InChIKeyCBVGBJPZOWCWOG-UHFFFAOYSA-N
XLogP11.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene?
The IUPAC name of 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene (CID 11072191) is 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene.
What is the SMILES notation for 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene?
The canonical SMILES for 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene is Brc1cc(COc2ccc3ccc4cccc5ccc2c3c45)cc(COc2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene?
The InChIKey is CBVGBJPZOWCWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BrO2/c41-32-20-24(22-42-35-17-13-30-9-7-26-3-1-5-28-11-15-33(35)39(30)37(26)28)19-25(21-32)23-43-36-18-14-31-10-8-27-4-2-6-29-12-16-34(36)40(31)38(27)29/h1-21H,22-23H2.
What are the key properties of 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene?
1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene has a molecular weight of 617.54 g/mol, XLogP of 11.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-(pyren-1-yloxymethyl)phenyl]methoxy]pyrene is sourced from PubChem (CID 11072191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).