2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine

C40H39F3N4 — CID 130376290

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4ccc5c(c4)C4CCC5C4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C40H39F3N4/c1-38(2,3)28-14-9-23(10-15-28)35-45-36(24-11-16-29(17-12-24)39(4,5)6)47-37(46-35)32-22-44-34(21-33(32)40(41,42)43)27-13-18-30-25-7-8-26(19-25)31(30)20-27/h9-18,20-22,25-26H,7-8,19H2,1-6H3
InChIKeyARGIBKHPDVQFHK-UHFFFAOYSA-N
MW632.77 g/mol
LogP10.91
Rot. Bonds4

About 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 130376290) has the molecular formula C40H39F3N4 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
PubChem CID130376290
Molecular FormulaC40H39F3N4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4ccc5c(c4)C4CCC5C4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C40H39F3N4/c1-38(2,3)28-14-9-23(10-15-28)35-45-36(24-11-16-29(17-12-24)39(4,5)6)47-37(46-35)32-22-44-34(21-33(32)40(41,42)43)27-13-18-30-25-7-8-26(19-25)31(30)20-27/h9-18,20-22,25-26H,7-8,19H2,1-6H3
InChIKeyARGIBKHPDVQFHK-UHFFFAOYSA-N
XLogP10.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine (CID 130376290) is 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3cnc(-c4ccc5c(c4)C4CCC5C4)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is ARGIBKHPDVQFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N4/c1-38(2,3)28-14-9-23(10-15-28)35-45-36(24-11-16-29(17-12-24)39(4,5)6)47-37(46-35)32-22-44-34(21-33(32)40(41,42)43)27-13-18-30-25-7-8-26(19-25)31(30)20-27/h9-18,20-22,25-26H,7-8,19H2,1-6H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[6-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 632.77 g/mol, XLogP of 10.91, 4 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-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-(trifluoromethyl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 130376290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).