2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine

C29H32FN3 — CID 58412070

IUPAC2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(C3=CC=C(F)CC3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C29H32FN3/c1-28(2,3)22-13-7-19(8-14-22)25-31-26(20-9-15-23(16-10-20)29(4,5)6)33-27(32-25)21-11-17-24(30)18-12-21/h7-11,13-17H,12,18H2,1-6H3
InChIKeyYNNAGADDDWJLPU-UHFFFAOYSA-N
MW441.59 g/mol
LogP7.83
Rot. Bonds3

About 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine (PubChem CID 58412070) has the molecular formula C29H32FN3 and a molecular weight of 441.59 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine
PubChem CID58412070
Molecular FormulaC29H32FN3
Molecular Weight441.59 g/mol
Exact Mass441.26
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(C3=CC=C(F)CC3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C29H32FN3/c1-28(2,3)22-13-7-19(8-14-22)25-31-26(20-9-15-23(16-10-20)29(4,5)6)33-27(32-25)21-11-17-24(30)18-12-21/h7-11,13-17H,12,18H2,1-6H3
InChIKeyYNNAGADDDWJLPU-UHFFFAOYSA-N
XLogP7.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine (CID 58412070) is 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(C3=CC=C(F)CC3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
The InChIKey is YNNAGADDDWJLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3/c1-28(2,3)22-13-7-19(8-14-22)25-31-26(20-9-15-23(16-10-20)29(4,5)6)33-27(32-25)21-11-17-24(30)18-12-21/h7-11,13-17H,12,18H2,1-6H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine has a molecular weight of 441.59 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-(4-fluorocyclohexa-1,3-dien-1-yl)-1,3,5-triazine is sourced from PubChem (CID 58412070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).