2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine

C39H37N5 — CID 164834119

IUPAC2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3cnccn3)cc(-c3nccc(-c4ccc(-c5cccnc5)cc4)n3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C39H37N5/c1-38(2,3)33-21-30(22-34(23-33)39(4,5)6)29-18-31(36-25-41-16-17-42-36)20-32(19-29)37-43-15-13-35(44-37)27-11-9-26(10-12-27)28-8-7-14-40-24-28/h7-25H,1-6H3
InChIKeyLCRGRAKIGOGSQB-UHFFFAOYSA-N
MW575.76 g/mol
LogP9.59
Rot. Bonds5

About 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine

2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 164834119) has the molecular formula C39H37N5 and a molecular weight of 575.76 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID164834119
Molecular FormulaC39H37N5
Molecular Weight575.76 g/mol
Exact Mass575.30
IUPAC Name2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3cnccn3)cc(-c3nccc(-c4ccc(-c5cccnc5)cc4)n3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C39H37N5/c1-38(2,3)33-21-30(22-34(23-33)39(4,5)6)29-18-31(36-25-41-16-17-42-36)20-32(19-29)37-43-15-13-35(44-37)27-11-9-26(10-12-27)28-8-7-14-40-24-28/h7-25H,1-6H3
InChIKeyLCRGRAKIGOGSQB-UHFFFAOYSA-N
XLogP9.59
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4,6-bis[3-(3,5-ditert-butylphenyl)phenyl]-2-pyridinyl]phenyl]pyrazine
CID 164834142
2-(3,5-ditert-butylphenyl)pyrazine
CID 175590155
2-[3,5-bis(4-pyrazin-2-ylphenyl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 58382626
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 129084345
2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
CID 164834049
2,4-bis(3,5-diphenylphenyl)pyrimidine
CID 172850530
4-(2-pyridin-3-ylpyrimidin-4-yl)phenol
CID 141472671
2-phenyl-4,6-bis(3-phenyl-5-pyridin-3-ylphenyl)-1,3,5-triazine
CID 118344700
2,6-diphenyl-4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]pyridine;2,4-diphenyl-6-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine;2-phenyl-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidine;2-phenyl-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 159822208
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
2,6-diphenyl-4-triphenylen-2-ylpyridine;4,6-diphenyl-2-triphenylen-2-ylpyrimidine;2,4-diphenyl-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-pyridin-4-yl-6-triphenylen-2-yl-1,3,5-triazine;4-(3-phenyl-5-triphenylen-2-ylphenyl)pyridine;2-phenyl-4-triphenylen-2-ylpyrimidine;2-(3-pyridin-2-yl-5-triphenylen-2-ylphenyl)pyridine;2-(3-pyridin-3-yl-5-triphenylen-2-ylphenyl)pyridine;4-(3-pyridin-4-yl-5-triphenylen-2-ylphenyl)pyridine;2-pyridin-4-yl-4-triphenylen-2-ylpyrimidine
CID 158935180
2,4-bis[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]pyrimidine;4,6-bis[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]pyrimidine;2-[3,5-bis[3-tert-butyl-5-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4,6-bis[4-(3,5-ditert-butylphenyl)phenyl]-2-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidine
CID 157070571

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine (CID 164834119) is 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine is CC(C)(C)c1cc(-c2cc(-c3cnccn3)cc(-c3nccc(-c4ccc(-c5cccnc5)cc4)n3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is LCRGRAKIGOGSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5/c1-38(2,3)33-21-30(22-34(23-33)39(4,5)6)29-18-31(36-25-41-16-17-42-36)20-32(19-29)37-43-15-13-35(44-37)27-11-9-26(10-12-27)28-8-7-14-40-24-28/h7-25H,1-6H3.
What are the key properties of 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 575.76 g/mol, XLogP of 9.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butylphenyl)-5-pyrazin-2-ylphenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 164834119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).