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

C41H37F3N4 — CID 58280784

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)nc3)n2)cc1
InChIInChI=1S/C41H37F3N4/c1-39(2,3)32-18-13-29(14-19-32)36-46-37(30-15-20-33(21-16-30)40(4,5)6)48-38(47-36)31-17-24-35(45-25-31)28-9-7-26(8-10-28)27-11-22-34(23-12-27)41(42,43)44/h7-25H,1-6H3
InChIKeyKVPQADYVLNBKKF-UHFFFAOYSA-N
MW642.77 g/mol
LogP11.22
Rot. Bonds5

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

2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 58280784) has the molecular formula C41H37F3N4 and a molecular weight of 642.77 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID58280784
Molecular FormulaC41H37F3N4
Molecular Weight642.77 g/mol
Exact Mass642.30
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)nc3)n2)cc1
InChIInChI=1S/C41H37F3N4/c1-39(2,3)32-18-13-29(14-19-32)36-46-37(30-15-20-33(21-16-30)40(4,5)6)48-38(47-36)31-17-24-35(45-25-31)28-9-7-26(8-10-28)27-11-22-34(23-12-27)41(42,43)44/h7-25H,1-6H3
InChIKeyKVPQADYVLNBKKF-UHFFFAOYSA-N
XLogP11.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine (CID 58280784) is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)nc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is KVPQADYVLNBKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N4/c1-39(2,3)32-18-13-29(14-19-32)36-46-37(30-15-20-33(21-16-30)40(4,5)6)48-38(47-36)31-17-24-35(45-25-31)28-9-7-26(8-10-28)27-11-22-34(23-12-27)41(42,43)44/h7-25H,1-6H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 642.77 g/mol, XLogP of 11.22, 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-[4-(trifluoromethyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 58280784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).