2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine

C52H55FN6 — CID 137420745

IUPAC2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(F)c(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)c3)n2)cc1
InChIInChI=1S/C52H55FN6/c1-49(2,3)37-22-13-32(14-23-37)43-54-44(33-15-24-38(25-16-33)50(4,5)6)57-47(56-43)36-21-30-42(53)41(31-36)48-58-45(34-17-26-39(27-18-34)51(7,8)9)55-46(59-48)35-19-28-40(29-20-35)52(10,11)12/h13-31H,1-12H3
InChIKeyOJINYHCGOJCLPD-UHFFFAOYSA-N
MW783.05 g/mol
LogP13.39
Rot. Bonds6

About 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine

2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine (PubChem CID 137420745) has the molecular formula C52H55FN6 and a molecular weight of 783.05 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
PubChem CID137420745
Molecular FormulaC52H55FN6
Molecular Weight783.05 g/mol
Exact Mass782.45
IUPAC Name2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(F)c(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)c3)n2)cc1
InChIInChI=1S/C52H55FN6/c1-49(2,3)37-22-13-32(14-23-37)43-54-44(33-15-24-38(25-16-33)50(4,5)6)57-47(56-43)36-21-30-42(53)41(31-36)48-58-45(34-17-26-39(27-18-34)51(7,8)9)55-46(59-48)35-19-28-40(29-20-35)52(10,11)12/h13-31H,1-12H3
InChIKeyOJINYHCGOJCLPD-UHFFFAOYSA-N
XLogP13.39
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.05
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine (CID 137420745) is 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(F)c(-c4nc(-c5ccc(C(C)(C)C)cc5)nc(-c5ccc(C(C)(C)C)cc5)n4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
The InChIKey is OJINYHCGOJCLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN6/c1-49(2,3)37-22-13-32(14-23-37)43-54-44(33-15-24-38(25-16-33)50(4,5)6)57-47(56-43)36-21-30-42(53)41(31-36)48-58-45(34-17-26-39(27-18-34)51(7,8)9)55-46(59-48)35-19-28-40(29-20-35)52(10,11)12/h13-31H,1-12H3.
What are the key properties of 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine?
2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine has a molecular weight of 783.05 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine is sourced from PubChem (CID 137420745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).