anthracen-9-ylmethyl anthracene-9-carboxylate

C30H20O2 — CID 59653644

IUPACanthracen-9-ylmethyl anthracene-9-carboxylate
SMILESO=C(OCc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H20O2/c31-30(29-26-15-7-3-11-22(26)18-23-12-4-8-16-27(23)29)32-19-28-24-13-5-1-9-20(24)17-21-10-2-6-14-25(21)28/h1-18H,19H2
InChIKeyZOGPMDBYJVKJBK-UHFFFAOYSA-N
MW412.49 g/mol
LogP7.66
Rot. Bonds3

About anthracen-9-ylmethyl anthracene-9-carboxylate

anthracen-9-ylmethyl anthracene-9-carboxylate (PubChem CID 59653644) has the molecular formula C30H20O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is anthracen-9-ylmethyl anthracene-9-carboxylate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl anthracene-9-carboxylate
PubChem CID59653644
Molecular FormulaC30H20O2
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Nameanthracen-9-ylmethyl anthracene-9-carboxylate
SMILESO=C(OCc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H20O2/c31-30(29-26-15-7-3-11-22(26)18-23-12-4-8-16-27(23)29)32-19-28-24-13-5-1-9-20(24)17-21-10-2-6-14-25(21)28/h1-18H,19H2
InChIKeyZOGPMDBYJVKJBK-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

anthracen-9-ylmethyl acetate
CID 27876
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707
phenacyl anthracene-9-carboxylate
CID 3297262
4-bromobutyl anthracene-9-carboxylate
CID 71345742
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
propan-2-yl anthracene-9-carboxylate
CID 12646743
2-propoxyethyl anthracene-9-carboxylate
CID 86199632
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl anthracene-9-carboxylate?
The IUPAC name of anthracen-9-ylmethyl anthracene-9-carboxylate (CID 59653644) is anthracen-9-ylmethyl anthracene-9-carboxylate.
What is the SMILES notation for anthracen-9-ylmethyl anthracene-9-carboxylate?
The canonical SMILES for anthracen-9-ylmethyl anthracene-9-carboxylate is O=C(OCc1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylmethyl anthracene-9-carboxylate?
The InChIKey is ZOGPMDBYJVKJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O2/c31-30(29-26-15-7-3-11-22(26)18-23-12-4-8-16-27(23)29)32-19-28-24-13-5-1-9-20(24)17-21-10-2-6-14-25(21)28/h1-18H,19H2.
What are the key properties of anthracen-9-ylmethyl anthracene-9-carboxylate?
anthracen-9-ylmethyl anthracene-9-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 7.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl anthracene-9-carboxylate is sourced from PubChem (CID 59653644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).