9-(2-anthracen-9-ylethynyl)anthracene

C30H18 — CID 4607149

IUPAC9-(2-anthracen-9-ylethynyl)anthracene
SMILESC(#Cc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H18/c1-5-13-25-21(9-1)19-22-10-2-6-14-26(22)29(25)17-18-30-27-15-7-3-11-23(27)20-24-12-4-8-16-28(24)30/h1-16,19-20H
InChIKeyWSEMPUNMUMBGQG-UHFFFAOYSA-N
MW378.47 g/mol
LogP7.70
Rot. Bonds

About 9-(2-anthracen-9-ylethynyl)anthracene

9-(2-anthracen-9-ylethynyl)anthracene (PubChem CID 4607149) has the molecular formula C30H18 and a molecular weight of 378.47 g/mol. Its IUPAC name is 9-(2-anthracen-9-ylethynyl)anthracene.

Molecular Properties

Compound Name9-(2-anthracen-9-ylethynyl)anthracene
PubChem CID4607149
Molecular FormulaC30H18
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name9-(2-anthracen-9-ylethynyl)anthracene
SMILESC(#Cc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H18/c1-5-13-25-21(9-1)19-22-10-2-6-14-26(22)29(25)17-18-30-27-15-7-3-11-23(27)20-24-12-4-8-16-28(24)30/h1-16,19-20H
InChIKeyWSEMPUNMUMBGQG-UHFFFAOYSA-N
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 9-(2-anthracen-9-ylethynyl)anthracene?
The IUPAC name of 9-(2-anthracen-9-ylethynyl)anthracene (CID 4607149) is 9-(2-anthracen-9-ylethynyl)anthracene.
What is the SMILES notation for 9-(2-anthracen-9-ylethynyl)anthracene?
The canonical SMILES for 9-(2-anthracen-9-ylethynyl)anthracene is C(#Cc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-(2-anthracen-9-ylethynyl)anthracene?
The InChIKey is WSEMPUNMUMBGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18/c1-5-13-25-21(9-1)19-22-10-2-6-14-26(22)29(25)17-18-30-27-15-7-3-11-23(27)20-24-12-4-8-16-28(24)30/h1-16,19-20H.
What are the key properties of 9-(2-anthracen-9-ylethynyl)anthracene?
9-(2-anthracen-9-ylethynyl)anthracene has a molecular weight of 378.47 g/mol, XLogP of 7.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-anthracen-9-ylethynyl)anthracene is sourced from PubChem (CID 4607149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).