2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene

C34H22O2 — CID 102431257

IUPAC2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene
SMILESCOc1ccccc1C#Cc1cc2ccc3cc(C#Cc4ccccc4OC)cc4ccc(c1)c2c34
InChIInChI=1S/C34H22O2/c1-35-31-9-5-3-7-25(31)13-11-23-19-27-15-17-29-21-24(12-14-26-8-4-6-10-32(26)36-2)22-30-18-16-28(20-23)33(27)34(29)30/h3-10,15-22H,1-2H3
InChIKeyCUHPTDCUUWAFRM-UHFFFAOYSA-N
MW462.55 g/mol
LogP7.40
Rot. Bonds2

About 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene

2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene (PubChem CID 102431257) has the molecular formula C34H22O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene.

Molecular Properties

Compound Name2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene
PubChem CID102431257
Molecular FormulaC34H22O2
Molecular Weight462.55 g/mol
Exact Mass462.16
IUPAC Name2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene
SMILESCOc1ccccc1C#Cc1cc2ccc3cc(C#Cc4ccccc4OC)cc4ccc(c1)c2c34
InChIInChI=1S/C34H22O2/c1-35-31-9-5-3-7-25(31)13-11-23-19-27-15-17-29-21-24(12-14-26-8-4-6-10-32(26)36-2)22-30-18-16-28(20-23)33(27)34(29)30/h3-10,15-22H,1-2H3
InChIKeyCUHPTDCUUWAFRM-UHFFFAOYSA-N
XLogP7.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene?
The IUPAC name of 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene (CID 102431257) is 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene.
What is the SMILES notation for 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene?
The canonical SMILES for 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene is COc1ccccc1C#Cc1cc2ccc3cc(C#Cc4ccccc4OC)cc4ccc(c1)c2c34.
What is the InChIKey of 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene?
The InChIKey is CUHPTDCUUWAFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O2/c1-35-31-9-5-3-7-25(31)13-11-23-19-27-15-17-29-21-24(12-14-26-8-4-6-10-32(26)36-2)22-30-18-16-28(20-23)33(27)34(29)30/h3-10,15-22H,1-2H3.
What are the key properties of 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene?
2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene has a molecular weight of 462.55 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(2-methoxyphenyl)ethynyl]pyrene is sourced from PubChem (CID 102431257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).