2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine

C28H26F2N4 — CID 118857301

IUPAC2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine
SMILESCc1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)nc2)n1
InChIInChI=1S/C28H26F2N4/c1-17-32-24(18-9-7-6-8-10-18)34-25(33-17)20-12-14-23(31-16-20)19-11-13-21-22(15-19)27(4,5)28(29,30)26(21,2)3/h6-16H,1-5H3
InChIKeyQOOSQYABQONAGL-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.78
Rot. Bonds3

About 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine

2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine (PubChem CID 118857301) has the molecular formula C28H26F2N4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine
PubChem CID118857301
Molecular FormulaC28H26F2N4
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Name2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine
SMILESCc1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)nc2)n1
InChIInChI=1S/C28H26F2N4/c1-17-32-24(18-9-7-6-8-10-18)34-25(33-17)20-12-14-23(31-16-20)19-11-13-21-22(15-19)27(4,5)28(29,30)26(21,2)3/h6-16H,1-5H3
InChIKeyQOOSQYABQONAGL-UHFFFAOYSA-N
XLogP6.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine (CID 118857301) is 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine is Cc1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(F)(F)C4(C)C)nc2)n1.
What is the InChIKey of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine?
The InChIKey is QOOSQYABQONAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4/c1-17-32-24(18-9-7-6-8-10-18)34-25(33-17)20-12-14-23(31-16-20)19-11-13-21-22(15-19)27(4,5)28(29,30)26(21,2)3/h6-16H,1-5H3.
What are the key properties of 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine?
2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine has a molecular weight of 456.54 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)-3-pyridinyl]-4-methyl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 118857301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).