2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C40H15F10N3 — CID 58273796

IUPAC2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESFc1c(F)c(F)c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C40H15F10N3/c41-27-25(28(42)32(46)35(49)31(27)45)38-51-37(52-39(53-38)26-29(43)33(47)36(50)34(48)30(26)44)16-13-14-20-19-9-3-6-12-23(19)40(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)40/h1-15H
InChIKeyMLSJFITXKIBJLX-UHFFFAOYSA-N
MW727.56 g/mol
LogP10.61
Rot. Bonds3

About 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 58273796) has the molecular formula C40H15F10N3 and a molecular weight of 727.56 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
PubChem CID58273796
Molecular FormulaC40H15F10N3
Molecular Weight727.56 g/mol
Exact Mass727.11
IUPAC Name2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
SMILESFc1c(F)c(F)c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C40H15F10N3/c41-27-25(28(42)32(46)35(49)31(27)45)38-51-37(52-39(53-38)26-29(43)33(47)36(50)34(48)30(26)44)16-13-14-20-19-9-3-6-12-23(19)40(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)40/h1-15H
InChIKeyMLSJFITXKIBJLX-UHFFFAOYSA-N
XLogP10.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.56
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 58273796) is 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is Fc1c(F)c(F)c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
The InChIKey is MLSJFITXKIBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H15F10N3/c41-27-25(28(42)32(46)35(49)31(27)45)38-51-37(52-39(53-38)26-29(43)33(47)36(50)34(48)30(26)44)16-13-14-20-19-9-3-6-12-23(19)40(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)40/h1-15H.
What are the key properties of 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?
2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 727.56 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentafluorophenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 58273796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).