2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine

C40H33F5N4 — CID 58261670

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccc(-c5c(F)c(F)c(F)c(F)c5F)cc4)nc3)n2)cc1
InChIInChI=1S/C40H33F5N4/c1-39(2,3)27-16-11-24(12-17-27)36-47-37(25-13-18-28(19-14-25)40(4,5)6)49-38(48-36)26-15-20-29(46-21-26)22-7-9-23(10-8-22)30-31(41)33(43)35(45)34(44)32(30)42/h7-21H,1-6H3
InChIKeyRDAXMQAARMYDHA-UHFFFAOYSA-N
MW664.72 g/mol
LogP10.89
Rot. Bonds5

About 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 58261670) has the molecular formula C40H33F5N4 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID58261670
Molecular FormulaC40H33F5N4
Molecular Weight664.72 g/mol
Exact Mass664.26
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccc(-c5c(F)c(F)c(F)c(F)c5F)cc4)nc3)n2)cc1
InChIInChI=1S/C40H33F5N4/c1-39(2,3)27-16-11-24(12-17-27)36-47-37(25-13-18-28(19-14-25)40(4,5)6)49-38(48-36)26-15-20-29(46-21-26)22-7-9-23(10-8-22)30-31(41)33(43)35(45)34(44)32(30)42/h7-21H,1-6H3
InChIKeyRDAXMQAARMYDHA-UHFFFAOYSA-N
XLogP10.89
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 58261670) is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccc(-c5c(F)c(F)c(F)c(F)c5F)cc4)nc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is RDAXMQAARMYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33F5N4/c1-39(2,3)27-16-11-24(12-17-27)36-47-37(25-13-18-28(19-14-25)40(4,5)6)49-38(48-36)26-15-20-29(46-21-26)22-7-9-23(10-8-22)30-31(41)33(43)35(45)34(44)32(30)42/h7-21H,1-6H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 664.72 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 58261670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).