10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one

C26H18Br2N2O — CID 19606104

IUPAC10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one
SMILESO=C1c2ccccc2C(Cc2ccnc(Br)c2)(Cc2ccnc(Br)c2)c2ccccc21
InChIInChI=1S/C26H18Br2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
InChIKeyJMMAISCBBGZOGM-UHFFFAOYSA-N
MW534.25 g/mol
LogP6.32
Rot. Bonds4

About 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one

10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one (PubChem CID 19606104) has the molecular formula C26H18Br2N2O and a molecular weight of 534.25 g/mol. Its IUPAC name is 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one.

Molecular Properties

Compound Name10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one
PubChem CID19606104
Molecular FormulaC26H18Br2N2O
Molecular Weight534.25 g/mol
Exact Mass531.98
IUPAC Name10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one
SMILESO=C1c2ccccc2C(Cc2ccnc(Br)c2)(Cc2ccnc(Br)c2)c2ccccc21
InChIInChI=1S/C26H18Br2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
InChIKeyJMMAISCBBGZOGM-UHFFFAOYSA-N
XLogP6.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.25
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one?
The IUPAC name of 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one (CID 19606104) is 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one.
What is the SMILES notation for 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one?
The canonical SMILES for 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one is O=C1c2ccccc2C(Cc2ccnc(Br)c2)(Cc2ccnc(Br)c2)c2ccccc21.
What is the InChIKey of 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one?
The InChIKey is JMMAISCBBGZOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2.
What are the key properties of 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one?
10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one has a molecular weight of 534.25 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis[(2-bromo-4-pyridinyl)methyl]anthracen-9-one is sourced from PubChem (CID 19606104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).