1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene

C32H22O2 — CID 71421348

IUPAC1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
SMILESCOc1cccc2c(C#Cc3ccccc3)c3c(OC)cccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C32H22O2/c1-33-29-17-9-15-25-28(22-20-24-13-7-4-8-14-24)32-26(16-10-18-30(32)34-2)27(31(25)29)21-19-23-11-5-3-6-12-23/h3-18H,1-2H3
InChIKeyGYRUSRYHLMJWEU-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.81
Rot. Bonds2

About 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene

1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene (PubChem CID 71421348) has the molecular formula C32H22O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene.

Molecular Properties

Compound Name1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
PubChem CID71421348
Molecular FormulaC32H22O2
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
SMILESCOc1cccc2c(C#Cc3ccccc3)c3c(OC)cccc3c(C#Cc3ccccc3)c12
InChIInChI=1S/C32H22O2/c1-33-29-17-9-15-25-28(22-20-24-13-7-4-8-14-24)32-26(16-10-18-30(32)34-2)27(31(25)29)21-19-23-11-5-3-6-12-23/h3-18H,1-2H3
InChIKeyGYRUSRYHLMJWEU-UHFFFAOYSA-N
XLogP6.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
The IUPAC name of 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene (CID 71421348) is 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene.
What is the SMILES notation for 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
The canonical SMILES for 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene is COc1cccc2c(C#Cc3ccccc3)c3c(OC)cccc3c(C#Cc3ccccc3)c12.
What is the InChIKey of 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
The InChIKey is GYRUSRYHLMJWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O2/c1-33-29-17-9-15-25-28(22-20-24-13-7-4-8-14-24)32-26(16-10-18-30(32)34-2)27(31(25)29)21-19-23-11-5-3-6-12-23/h3-18H,1-2H3.
What are the key properties of 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene?
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene has a molecular weight of 438.53 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene is sourced from PubChem (CID 71421348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).