anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone

C21H16O — CID 126606855

IUPACanthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
SMILESO=C(C1=CCCC=C1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C21H16O/c22-21(15-6-2-1-3-7-15)19-11-10-18-12-16-8-4-5-9-17(16)13-20(18)14-19/h2,4-14H,1,3H2
InChIKeyRWHMHKFKFHUXCI-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.45
Rot. Bonds2

About anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone

anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone (PubChem CID 126606855) has the molecular formula C21H16O and a molecular weight of 284.36 g/mol. Its IUPAC name is anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Nameanthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
PubChem CID126606855
Molecular FormulaC21H16O
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Nameanthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone
SMILESO=C(C1=CCCC=C1)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C21H16O/c22-21(15-6-2-1-3-7-15)19-11-10-18-12-16-8-4-5-9-17(16)13-20(18)14-19/h2,4-14H,1,3H2
InChIKeyRWHMHKFKFHUXCI-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
CID 144619671
dinaphthalen-2-ylmethanone
CID 10945915
anthracene-2-carboxylate
CID 11160355
di(cyclohexa-1,5-dien-1-yl)methanone;ethane
CID 144664025
cyclobuten-1-yl(naphthalen-2-yl)methanone
CID 102414446
hexacene-2-carboxylic acid
CID 87430666
2-[3-(cyclohexa-1,5-diene-1-carbonyl)phenyl]butanoic acid
CID 155066506
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
tetracene-2-carboxamide;hydrobromide
CID 22400124
N-oxotetracene-2-carboxamide
CID 22400129
cyclohexen-1-yl(naphthalen-2-yl)methanone
CID 62078640
2,3-dihydrofuran-5-yl(naphthalen-2-yl)methanone
CID 10775502

Frequently Asked Questions

What is the IUPAC name of anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone (CID 126606855) is anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone is O=C(C1=CCCC=C1)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is RWHMHKFKFHUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O/c22-21(15-6-2-1-3-7-15)19-11-10-18-12-16-8-4-5-9-17(16)13-20(18)14-19/h2,4-14H,1,3H2.
What are the key properties of anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone?
anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-2-yl(cyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 126606855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).