4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine

C38H26N6 — CID 147836213

IUPAC4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
SMILESCc1cncc(-c2cc(-c3cncc(C)n3)nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)n1
InChIInChI=1S/C38H26N6/c1-23-19-39-21-36(41-23)34-18-35(37-22-40-20-24(2)42-37)44-38(43-34)26-13-11-25(12-14-26)27-15-16-32-30-9-4-3-7-28(30)29-8-5-6-10-31(29)33(32)17-27/h3-22H,1-2H3
InChIKeyHSBIEPRBLUHHFX-UHFFFAOYSA-N
MW566.67 g/mol
LogP8.80
Rot. Bonds4

About 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine

4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine (PubChem CID 147836213) has the molecular formula C38H26N6 and a molecular weight of 566.67 g/mol. Its IUPAC name is 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
PubChem CID147836213
Molecular FormulaC38H26N6
Molecular Weight566.67 g/mol
Exact Mass566.22
IUPAC Name4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
SMILESCc1cncc(-c2cc(-c3cncc(C)n3)nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)n1
InChIInChI=1S/C38H26N6/c1-23-19-39-21-36(41-23)34-18-35(37-22-40-20-24(2)42-37)44-38(43-34)26-13-11-25(12-14-26)27-15-16-32-30-9-4-3-7-28(30)29-8-5-6-10-31(29)33(32)17-27/h3-22H,1-2H3
InChIKeyHSBIEPRBLUHHFX-UHFFFAOYSA-N
XLogP8.80
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2-methyl-6-(4-phenylphenyl)pyrazine
CID 144588852
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891
4-phenyl-6-(2-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 130264541
4-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 130267857
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130268379
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?
The IUPAC name of 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine (CID 147836213) is 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?
The canonical SMILES for 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine is Cc1cncc(-c2cc(-c3cncc(C)n3)nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)n1.
What is the InChIKey of 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?
The InChIKey is HSBIEPRBLUHHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6/c1-23-19-39-21-36(41-23)34-18-35(37-22-40-20-24(2)42-37)44-38(43-34)26-13-11-25(12-14-26)27-15-16-32-30-9-4-3-7-28(30)29-8-5-6-10-31(29)33(32)17-27/h3-22H,1-2H3.
What are the key properties of 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?
4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine has a molecular weight of 566.67 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(6-methylpyrazin-2-yl)-2-(4-triphenylen-2-ylphenyl)pyrimidine is sourced from PubChem (CID 147836213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).