6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine

C20H12ClN — CID 167281866

IUPAC6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine
SMILESNc1c(Cl)c#ccc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H12ClN/c21-18-11-5-10-17(20(18)22)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h1-4,6-10,12H,22H2
InChIKeyYNEOEOCUXDNQAJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP5.50
Rot. Bonds1

About 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine

6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine (PubChem CID 167281866) has the molecular formula C20H12ClN and a molecular weight of 301.78 g/mol. Its IUPAC name is 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine.

Molecular Properties

Compound Name6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine
PubChem CID167281866
Molecular FormulaC20H12ClN
Molecular Weight301.78 g/mol
Exact Mass301.07
IUPAC Name6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine
SMILESNc1c(Cl)c#ccc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C20H12ClN/c21-18-11-5-10-17(20(18)22)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h1-4,6-10,12H,22H2
InChIKeyYNEOEOCUXDNQAJ-UHFFFAOYSA-N
XLogP5.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine?
The IUPAC name of 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine (CID 167281866) is 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine.
What is the SMILES notation for 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine?
The canonical SMILES for 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine is Nc1c(Cl)c#ccc1-c1c2ccccc2cc2ccccc12.
What is the InChIKey of 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine?
The InChIKey is YNEOEOCUXDNQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN/c21-18-11-5-10-17(20(18)22)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h1-4,6-10,12H,22H2.
What are the key properties of 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine?
6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine has a molecular weight of 301.78 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anthracen-9-yl-2-chlorocyclohexa-1,5-dien-3-yn-1-amine is sourced from PubChem (CID 167281866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).