1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene

C40H30O2 — CID 174996833

IUPAC1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene
SMILESc1ccc2cc3c(COCc4ccc(COCc5ccc6ccc7cccc8ccc5c6c78)cc4)cccc3cc2c1
InChIInChI=1S/C40H30O2/c1-2-6-33-22-38-34(21-32(33)5-1)9-4-10-35(38)25-41-23-27-11-13-28(14-12-27)24-42-26-36-18-17-31-16-15-29-7-3-8-30-19-20-37(36)40(31)39(29)30/h1-22H,23-26H2
InChIKeyKGQMTUILSDXFPT-UHFFFAOYSA-N
MW542.68 g/mol
LogP10.32
Rot. Bonds8

About 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene

1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene (PubChem CID 174996833) has the molecular formula C40H30O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene.

Molecular Properties

Compound Name1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene
PubChem CID174996833
Molecular FormulaC40H30O2
Molecular Weight542.68 g/mol
Exact Mass542.22
IUPAC Name1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene
SMILESc1ccc2cc3c(COCc4ccc(COCc5ccc6ccc7cccc8ccc5c6c78)cc4)cccc3cc2c1
InChIInChI=1S/C40H30O2/c1-2-6-33-22-38-34(21-32(33)5-1)9-4-10-35(38)25-41-23-27-11-13-28(14-12-27)24-42-26-36-18-17-31-16-15-29-7-3-8-30-19-20-37(36)40(31)39(29)30/h1-22H,23-26H2
InChIKeyKGQMTUILSDXFPT-UHFFFAOYSA-N
XLogP10.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene?
The IUPAC name of 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene (CID 174996833) is 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene.
What is the SMILES notation for 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene?
The canonical SMILES for 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene is c1ccc2cc3c(COCc4ccc(COCc5ccc6ccc7cccc8ccc5c6c78)cc4)cccc3cc2c1.
What is the InChIKey of 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene?
The InChIKey is KGQMTUILSDXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O2/c1-2-6-33-22-38-34(21-32(33)5-1)9-4-10-35(38)25-41-23-27-11-13-28(14-12-27)24-42-26-36-18-17-31-16-15-29-7-3-8-30-19-20-37(36)40(31)39(29)30/h1-22H,23-26H2.
What are the key properties of 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene?
1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene has a molecular weight of 542.68 g/mol, XLogP of 10.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(anthracen-1-ylmethoxymethyl)phenyl]methoxymethyl]pyrene is sourced from PubChem (CID 174996833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).