2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine

C52H34N8 — CID 58090477

IUPAC2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccnc3)nc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)nc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)n3)c2)cc1
InChIInChI=1S/C52H34N8/c1-4-13-35(14-5-1)41-25-44(38-19-10-22-53-32-38)56-47(28-41)49-31-50(48-29-42(36-15-6-2-7-16-36)26-45(57-48)39-20-11-23-54-33-39)60-52(59-49)51-30-43(37-17-8-3-9-18-37)27-46(58-51)40-21-12-24-55-34-40/h1-34H
InChIKeyRFOYHRCHRRSITN-UHFFFAOYSA-N
MW770.90 g/mol
LogP11.85
Rot. Bonds9

About 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine

2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine (PubChem CID 58090477) has the molecular formula C52H34N8 and a molecular weight of 770.90 g/mol. Its IUPAC name is 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine
PubChem CID58090477
Molecular FormulaC52H34N8
Molecular Weight770.90 g/mol
Exact Mass770.29
IUPAC Name2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccnc3)nc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)nc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)n3)c2)cc1
InChIInChI=1S/C52H34N8/c1-4-13-35(14-5-1)41-25-44(38-19-10-22-53-32-38)56-47(28-41)49-31-50(48-29-42(36-15-6-2-7-16-36)26-45(57-48)39-20-11-23-54-33-39)60-52(59-49)51-30-43(37-17-8-3-9-18-37)27-46(58-51)40-21-12-24-55-34-40/h1-34H
InChIKeyRFOYHRCHRRSITN-UHFFFAOYSA-N
XLogP11.85
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine?
The IUPAC name of 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine (CID 58090477) is 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine?
The canonical SMILES for 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine is c1ccc(-c2cc(-c3cccnc3)nc(-c3cc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)nc(-c4cc(-c5ccccc5)cc(-c5cccnc5)n4)n3)c2)cc1.
What is the InChIKey of 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine?
The InChIKey is RFOYHRCHRRSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N8/c1-4-13-35(14-5-1)41-25-44(38-19-10-22-53-32-38)56-47(28-41)49-31-50(48-29-42(36-15-6-2-7-16-36)26-45(57-48)39-20-11-23-54-33-39)60-52(59-49)51-30-43(37-17-8-3-9-18-37)27-46(58-51)40-21-12-24-55-34-40/h1-34H.
What are the key properties of 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine?
2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine has a molecular weight of 770.90 g/mol, XLogP of 11.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-phenyl-6-pyridin-3-yl-2-pyridinyl)pyrimidine is sourced from PubChem (CID 58090477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).