2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine

C55H59N3 — CID 164834142

IUPAC2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)nc(-c4cccc(-c5cnccn5)c4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C55H59N3/c1-52(2,3)45-27-42(28-46(33-45)53(4,5)6)36-16-13-17-37(24-36)44-31-49(58-50(32-44)40-20-15-21-41(26-40)51-35-56-22-23-57-51)39-19-14-18-38(25-39)43-29-47(54(7,8)9)34-48(30-43)55(10,11)12/h13-35H,1-12H3
InChIKeyUGKRKSIYNVOBOK-UHFFFAOYSA-N
MW762.10 g/mol
LogP15.06
Rot. Bonds6

About 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine

2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine (PubChem CID 164834142) has the molecular formula C55H59N3 and a molecular weight of 762.10 g/mol. Its IUPAC name is 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine.

Molecular Properties

Compound Name2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine
PubChem CID164834142
Molecular FormulaC55H59N3
Molecular Weight762.10 g/mol
Exact Mass761.47
IUPAC Name2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)nc(-c4cccc(-c5cnccn5)c4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C55H59N3/c1-52(2,3)45-27-42(28-46(33-45)53(4,5)6)36-16-13-17-37(24-36)44-31-49(58-50(32-44)40-20-15-21-41(26-40)51-35-56-22-23-57-51)39-19-14-18-38(25-39)43-29-47(54(7,8)9)34-48(30-43)55(10,11)12/h13-35H,1-12H3
InChIKeyUGKRKSIYNVOBOK-UHFFFAOYSA-N
XLogP15.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.10
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine
CID 158776807
2-(3,5-ditert-butylphenyl)pyrazine
CID 175590155
2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 164834119
4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol
CID 140549433
2-[4-(3,5-ditert-butylphenyl)-6-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridinyl]phenol
CID 167332357
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
7-[6-[3-(5-tert-butyl-2-pyridinyl)phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]-1H-indole
CID 140854213
2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
4-(3,5-ditert-butylphenyl)-2-naphthalen-2-yl-6-pyridin-2-ylpyridine
CID 132607748
2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
CID 164834049
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802
2-(2-phenyl-4-pyridinyl)pyrazine
CID 58421040

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine?
The IUPAC name of 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine (CID 164834142) is 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine.
What is the SMILES notation for 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine?
The canonical SMILES for 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine is CC(C)(C)c1cc(-c2cccc(-c3cc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)nc(-c4cccc(-c5cnccn5)c4)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine?
The InChIKey is UGKRKSIYNVOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59N3/c1-52(2,3)45-27-42(28-46(33-45)53(4,5)6)36-16-13-17-37(24-36)44-31-49(58-50(32-44)40-20-15-21-41(26-40)51-35-56-22-23-57-51)39-19-14-18-38(25-39)43-29-47(54(7,8)9)34-48(30-43)55(10,11)12/h13-35H,1-12H3.
What are the key properties of 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine?
2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine has a molecular weight of 762.10 g/mol, XLogP of 15.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine is sourced from PubChem (CID 164834142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).