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

C46H42N4 — CID 67334150

IUPAC2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C46H42N4/c1-45(2,3)39-25-20-36(21-26-39)43-48-42(49-44(50-43)37-22-27-40(28-23-37)46(4,5)6)35-18-14-33(15-19-35)32-12-16-34(17-13-32)41-29-24-38(30-47-41)31-10-8-7-9-11-31/h7-30H,1-6H3
InChIKeyDPUXXRNDYOBNMI-UHFFFAOYSA-N
MW650.87 g/mol
LogP11.86
Rot. Bonds6

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

2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 67334150) has the molecular formula C46H42N4 and a molecular weight of 650.87 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
PubChem CID67334150
Molecular FormulaC46H42N4
Molecular Weight650.87 g/mol
Exact Mass650.34
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C46H42N4/c1-45(2,3)39-25-20-36(21-26-39)43-48-42(49-44(50-43)37-22-27-40(28-23-37)46(4,5)6)35-18-14-33(15-19-35)32-12-16-34(17-13-32)41-29-24-38(30-47-41)31-10-8-7-9-11-31/h7-30H,1-6H3
InChIKeyDPUXXRNDYOBNMI-UHFFFAOYSA-N
XLogP11.86
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 511.86
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-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine (CID 67334150) is 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5ccc(-c6ccccc6)cn5)cc4)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine?
The InChIKey is DPUXXRNDYOBNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4/c1-45(2,3)39-25-20-36(21-26-39)43-48-42(49-44(50-43)37-22-27-40(28-23-37)46(4,5)6)35-18-14-33(15-19-35)32-12-16-34(17-13-32)41-29-24-38(30-47-41)31-10-8-7-9-11-31/h7-30H,1-6H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 650.87 g/mol, XLogP of 11.86, 6 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-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 67334150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).