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

C28H18F6N2O — CID 155517409

IUPAC10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one
SMILESO=C1c2ccccc2C(Cc2ccnc(C(F)(F)F)c2)(Cc2ccnc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C28H18F6N2O/c29-27(30,31)23-13-17(9-11-35-23)15-26(16-18-10-12-36-24(14-18)28(32,33)34)21-7-3-1-5-19(21)25(37)20-6-2-4-8-22(20)26/h1-14H,15-16H2
InChIKeyUJHMMKCUHVQFBZ-UHFFFAOYSA-N
MW512.45 g/mol
LogP6.83
Rot. Bonds4

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

10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one (PubChem CID 155517409) has the molecular formula C28H18F6N2O and a molecular weight of 512.45 g/mol. Its IUPAC name is 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one.

Molecular Properties

Compound Name10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one
PubChem CID155517409
Molecular FormulaC28H18F6N2O
Molecular Weight512.45 g/mol
Exact Mass512.13
IUPAC Name10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one
SMILESO=C1c2ccccc2C(Cc2ccnc(C(F)(F)F)c2)(Cc2ccnc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C28H18F6N2O/c29-27(30,31)23-13-17(9-11-35-23)15-26(16-18-10-12-36-24(14-18)28(32,33)34)21-7-3-1-5-19(21)25(37)20-6-2-4-8-22(20)26/h1-14H,15-16H2
InChIKeyUJHMMKCUHVQFBZ-UHFFFAOYSA-N
XLogP6.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one?
The IUPAC name of 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one (CID 155517409) is 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one.
What is the SMILES notation for 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one?
The canonical SMILES for 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one is O=C1c2ccccc2C(Cc2ccnc(C(F)(F)F)c2)(Cc2ccnc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one?
The InChIKey is UJHMMKCUHVQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F6N2O/c29-27(30,31)23-13-17(9-11-35-23)15-26(16-18-10-12-36-24(14-18)28(32,33)34)21-7-3-1-5-19(21)25(37)20-6-2-4-8-22(20)26/h1-14H,15-16H2.
What are the key properties of 10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one?
10,10-bis[[2-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one has a molecular weight of 512.45 g/mol, XLogP of 6.83, 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-(trifluoromethyl)-4-pyridinyl]methyl]anthracen-9-one is sourced from PubChem (CID 155517409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).