2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine

C49H31N11 — CID 58090433

IUPAC2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4cc(-c5cccc(-c6cccc(-c7ccccn7)n6)n5)nc(-c5cccc(-c6cccc(-c7ccccn7)n6)n5)n4)n3)n2)nc1
InChIInChI=1S/C49H31N11/c1-4-28-50-32(13-1)35-16-7-19-38(53-35)40-22-10-25-44(56-40)47-31-48(45-26-11-23-41(57-45)39-20-8-17-36(54-39)33-14-2-5-29-51-33)60-49(59-47)46-27-12-24-43(58-46)42-21-9-18-37(55-42)34-15-3-6-30-52-34/h1-31H
InChIKeyABCFDANBQMTYSQ-UHFFFAOYSA-N
MW773.86 g/mol
LogP10.03
Rot. Bonds9

About 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine

2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine (PubChem CID 58090433) has the molecular formula C49H31N11 and a molecular weight of 773.86 g/mol. Its IUPAC name is 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine
PubChem CID58090433
Molecular FormulaC49H31N11
Molecular Weight773.86 g/mol
Exact Mass773.28
IUPAC Name2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cccc(-c4cc(-c5cccc(-c6cccc(-c7ccccn7)n6)n5)nc(-c5cccc(-c6cccc(-c7ccccn7)n6)n5)n4)n3)n2)nc1
InChIInChI=1S/C49H31N11/c1-4-28-50-32(13-1)35-16-7-19-38(53-35)40-22-10-25-44(56-40)47-31-48(45-26-11-23-41(57-45)39-20-8-17-36(54-39)33-14-2-5-29-51-33)60-49(59-47)46-27-12-24-43(58-46)42-21-9-18-37(55-42)34-15-3-6-30-52-34/h1-31H
InChIKeyABCFDANBQMTYSQ-UHFFFAOYSA-N
XLogP10.03
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.86
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine?
The IUPAC name of 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine (CID 58090433) is 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine?
The canonical SMILES for 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine is c1ccc(-c2cccc(-c3cccc(-c4cc(-c5cccc(-c6cccc(-c7ccccn7)n6)n5)nc(-c5cccc(-c6cccc(-c7ccccn7)n6)n5)n4)n3)n2)nc1.
What is the InChIKey of 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine?
The InChIKey is ABCFDANBQMTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N11/c1-4-28-50-32(13-1)35-16-7-19-38(53-35)40-22-10-25-44(56-40)47-31-48(45-26-11-23-41(57-45)39-20-8-17-36(54-39)33-14-2-5-29-51-33)60-49(59-47)46-27-12-24-43(58-46)42-21-9-18-37(55-42)34-15-3-6-30-52-34/h1-31H.
What are the key properties of 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine?
2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine has a molecular weight of 773.86 g/mol, XLogP of 10.03, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]pyrimidine is sourced from PubChem (CID 58090433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).