1,8-dichloro-10-ethynylanthracene

C16H8Cl2 — CID 134852329

IUPAC1,8-dichloro-10-ethynylanthracene
SMILESC#Cc1c2cccc(Cl)c2cc2c(Cl)cccc12
InChIInChI=1S/C16H8Cl2/c1-2-10-11-5-3-7-15(17)13(11)9-14-12(10)6-4-8-16(14)18/h1,3-9H
InChIKeyCAGISQDVAAKHDO-UHFFFAOYSA-N
MW271.15 g/mol
LogP5.28
Rot. Bonds

About 1,8-dichloro-10-ethynylanthracene

1,8-dichloro-10-ethynylanthracene (PubChem CID 134852329) has the molecular formula C16H8Cl2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1,8-dichloro-10-ethynylanthracene.

Molecular Properties

Compound Name1,8-dichloro-10-ethynylanthracene
PubChem CID134852329
Molecular FormulaC16H8Cl2
Molecular Weight271.15 g/mol
Exact Mass270.00
IUPAC Name1,8-dichloro-10-ethynylanthracene
SMILESC#Cc1c2cccc(Cl)c2cc2c(Cl)cccc12
InChIInChI=1S/C16H8Cl2/c1-2-10-11-5-3-7-15(17)13(11)9-14-12(10)6-4-8-16(14)18/h1,3-9H
InChIKeyCAGISQDVAAKHDO-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.15
LogP ≤ 55.28
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 1,8-dichloro-10-ethynylanthracene?
The IUPAC name of 1,8-dichloro-10-ethynylanthracene (CID 134852329) is 1,8-dichloro-10-ethynylanthracene.
What is the SMILES notation for 1,8-dichloro-10-ethynylanthracene?
The canonical SMILES for 1,8-dichloro-10-ethynylanthracene is C#Cc1c2cccc(Cl)c2cc2c(Cl)cccc12.
What is the InChIKey of 1,8-dichloro-10-ethynylanthracene?
The InChIKey is CAGISQDVAAKHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2/c1-2-10-11-5-3-7-15(17)13(11)9-14-12(10)6-4-8-16(14)18/h1,3-9H.
What are the key properties of 1,8-dichloro-10-ethynylanthracene?
1,8-dichloro-10-ethynylanthracene has a molecular weight of 271.15 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-10-ethynylanthracene is sourced from PubChem (CID 134852329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).