bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone

C27H22Br2N2O — CID 151549853

IUPACbis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone
SMILESCc1cc(C)c(Br)c(-c2cccnc2C(=O)c2ncccc2-c2cc(C)cc(C)c2Br)c1
InChIInChI=1S/C27H22Br2N2O/c1-15-11-17(3)23(28)21(13-15)19-7-5-9-30-25(19)27(32)26-20(8-6-10-31-26)22-14-16(2)12-18(4)24(22)29/h5-14H,1-4H3
InChIKeyQAGBFBGMUQVPDD-UHFFFAOYSA-N
MW550.29 g/mol
LogP7.80
Rot. Bonds4

About bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone

bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone (PubChem CID 151549853) has the molecular formula C27H22Br2N2O and a molecular weight of 550.29 g/mol. Its IUPAC name is bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone
PubChem CID151549853
Molecular FormulaC27H22Br2N2O
Molecular Weight550.29 g/mol
Exact Mass548.01
IUPAC Namebis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone
SMILESCc1cc(C)c(Br)c(-c2cccnc2C(=O)c2ncccc2-c2cc(C)cc(C)c2Br)c1
InChIInChI=1S/C27H22Br2N2O/c1-15-11-17(3)23(28)21(13-15)19-7-5-9-30-25(19)27(32)26-20(8-6-10-31-26)22-14-16(2)12-18(4)24(22)29/h5-14H,1-4H3
InChIKeyQAGBFBGMUQVPDD-UHFFFAOYSA-N
XLogP7.80
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.29
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone?
The IUPAC name of bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone (CID 151549853) is bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone.
What is the SMILES notation for bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone?
The canonical SMILES for bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone is Cc1cc(C)c(Br)c(-c2cccnc2C(=O)c2ncccc2-c2cc(C)cc(C)c2Br)c1.
What is the InChIKey of bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone?
The InChIKey is QAGBFBGMUQVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2N2O/c1-15-11-17(3)23(28)21(13-15)19-7-5-9-30-25(19)27(32)26-20(8-6-10-31-26)22-14-16(2)12-18(4)24(22)29/h5-14H,1-4H3.
What are the key properties of bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone?
bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone has a molecular weight of 550.29 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone is sourced from PubChem (CID 151549853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).