2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene

C46H38O5 — CID 175215990

IUPAC2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene
SMILESCCOc1c(-c2ccc(OC)cc2)c2ccc3cccc4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c(c1-c1ccc(OC)cc1)c2c34
InChIInChI=1S/C46H38O5/c1-6-51-46-41(30-12-21-34(48-3)22-13-30)38-27-18-28-8-7-9-37-39(29-10-19-33(47-2)20-11-29)42(31-14-23-35(49-4)24-15-31)45(44(38)40(28)37)43(46)32-16-25-36(50-5)26-17-32/h7-27H,6H2,1-5H3
InChIKeyNWJMBFKLKYUKMZ-UHFFFAOYSA-N
MW670.80 g/mol
LogP11.69
Rot. Bonds10

About 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene

2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene (PubChem CID 175215990) has the molecular formula C46H38O5 and a molecular weight of 670.80 g/mol. Its IUPAC name is 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene.

Molecular Properties

Compound Name2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene
PubChem CID175215990
Molecular FormulaC46H38O5
Molecular Weight670.80 g/mol
Exact Mass670.27
IUPAC Name2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene
SMILESCCOc1c(-c2ccc(OC)cc2)c2ccc3cccc4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c(c1-c1ccc(OC)cc1)c2c34
InChIInChI=1S/C46H38O5/c1-6-51-46-41(30-12-21-34(48-3)22-13-30)38-27-18-28-8-7-9-37-39(29-10-19-33(47-2)20-11-29)42(31-14-23-35(49-4)24-15-31)45(44(38)40(28)37)43(46)32-16-25-36(50-5)26-17-32/h7-27H,6H2,1-5H3
InChIKeyNWJMBFKLKYUKMZ-UHFFFAOYSA-N
XLogP11.69
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene?
The IUPAC name of 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene (CID 175215990) is 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene.
What is the SMILES notation for 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene?
The canonical SMILES for 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene is CCOc1c(-c2ccc(OC)cc2)c2ccc3cccc4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c(c1-c1ccc(OC)cc1)c2c34.
What is the InChIKey of 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene?
The InChIKey is NWJMBFKLKYUKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O5/c1-6-51-46-41(30-12-21-34(48-3)22-13-30)38-27-18-28-8-7-9-37-39(29-10-19-33(47-2)20-11-29)42(31-14-23-35(49-4)24-15-31)45(44(38)40(28)37)43(46)32-16-25-36(50-5)26-17-32/h7-27H,6H2,1-5H3.
What are the key properties of 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene?
2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene has a molecular weight of 670.80 g/mol, XLogP of 11.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene is sourced from PubChem (CID 175215990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).