2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C24H19BF10N4O2 — CID 140838332

IUPAC2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C24H19BF10N4O2/c1-19(2)20(3,4)41-25(40-19)14-8-5-12(6-9-14)15-10-7-13(11-36-15)16-37-17(21(26,27)23(30,31)32)39-18(38-16)22(28,29)24(33,34)35/h5-11H,1-4H3
InChIKeyKFFLQZFCNOXIHS-UHFFFAOYSA-N
MW596.23 g/mol
LogP6.21
Rot. Bonds5

About 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838332) has the molecular formula C24H19BF10N4O2 and a molecular weight of 596.23 g/mol. Its IUPAC name is 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838332
Molecular FormulaC24H19BF10N4O2
Molecular Weight596.23 g/mol
Exact Mass596.14
IUPAC Name2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C24H19BF10N4O2/c1-19(2)20(3,4)41-25(40-19)14-8-5-12(6-9-14)15-10-7-13(11-36-15)16-37-17(21(26,27)23(30,31)32)39-18(38-16)22(28,29)24(33,34)35/h5-11H,1-4H3
InChIKeyKFFLQZFCNOXIHS-UHFFFAOYSA-N
XLogP6.21
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.23
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838332) is 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is KFFLQZFCNOXIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BF10N4O2/c1-19(2)20(3,4)41-25(40-19)14-8-5-12(6-9-14)15-10-7-13(11-36-15)16-37-17(21(26,27)23(30,31)32)39-18(38-16)22(28,29)24(33,34)35/h5-11H,1-4H3.
What are the key properties of 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 596.23 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,1,2,2,2-pentafluoroethyl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).