2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene

C36H28O3 — CID 175281315

IUPAC2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene
SMILESCOc1ccc(C#Cc2c3c(cc(-c4ccc(OC)cc4)c2-c2ccc(OC)cc2)-c2ccccc2C3)cc1
InChIInChI=1S/C36H28O3/c1-37-28-15-8-24(9-16-28)10-21-32-34-22-27-6-4-5-7-31(27)35(34)23-33(25-11-17-29(38-2)18-12-25)36(32)26-13-19-30(39-3)20-14-26/h4-9,11-20,23H,22H2,1-3H3
InChIKeyRIJQKAQCMYXXID-UHFFFAOYSA-N
MW508.62 g/mol
LogP8.02
Rot. Bonds5

About 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene

2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene (PubChem CID 175281315) has the molecular formula C36H28O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene.

Molecular Properties

Compound Name2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene
PubChem CID175281315
Molecular FormulaC36H28O3
Molecular Weight508.62 g/mol
Exact Mass508.20
IUPAC Name2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene
SMILESCOc1ccc(C#Cc2c3c(cc(-c4ccc(OC)cc4)c2-c2ccc(OC)cc2)-c2ccccc2C3)cc1
InChIInChI=1S/C36H28O3/c1-37-28-15-8-24(9-16-28)10-21-32-34-22-27-6-4-5-7-31(27)35(34)23-33(25-11-17-29(38-2)18-12-25)36(32)26-13-19-30(39-3)20-14-26/h4-9,11-20,23H,22H2,1-3H3
InChIKeyRIJQKAQCMYXXID-UHFFFAOYSA-N
XLogP8.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene 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 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene?
The IUPAC name of 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene (CID 175281315) is 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene.
What is the SMILES notation for 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene?
The canonical SMILES for 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene is COc1ccc(C#Cc2c3c(cc(-c4ccc(OC)cc4)c2-c2ccc(OC)cc2)-c2ccccc2C3)cc1.
What is the InChIKey of 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene?
The InChIKey is RIJQKAQCMYXXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O3/c1-37-28-15-8-24(9-16-28)10-21-32-34-22-27-6-4-5-7-31(27)35(34)23-33(25-11-17-29(38-2)18-12-25)36(32)26-13-19-30(39-3)20-14-26/h4-9,11-20,23H,22H2,1-3H3.
What are the key properties of 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene?
2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene has a molecular weight of 508.62 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-9H-fluorene is sourced from PubChem (CID 175281315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).