1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone

C29H21N5O2 — CID 86093047

IUPAC1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc(-c3cccc(-c4cccc(-c5cccc(C(C)=O)n5)n4)n3)n2)n1
InChIInChI=1S/C29H21N5O2/c1-18(35)20-8-3-10-22(30-20)24-12-5-14-26(32-24)28-16-7-17-29(34-28)27-15-6-13-25(33-27)23-11-4-9-21(31-23)19(2)36/h3-17H,1-2H3
InChIKeyAEWYXCGBRLAQIS-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.73
Rot. Bonds6

About 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone

1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone (PubChem CID 86093047) has the molecular formula C29H21N5O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
PubChem CID86093047
Molecular FormulaC29H21N5O2
Molecular Weight471.52 g/mol
Exact Mass471.17
IUPAC Name1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(-c2cccc(-c3cccc(-c4cccc(-c5cccc(C(C)=O)n5)n4)n3)n2)n1
InChIInChI=1S/C29H21N5O2/c1-18(35)20-8-3-10-22(30-20)24-12-5-14-26(32-24)28-16-7-17-29(34-28)27-15-6-13-25(33-27)23-11-4-9-21(31-23)19(2)36/h3-17H,1-2H3
InChIKeyAEWYXCGBRLAQIS-UHFFFAOYSA-N
XLogP5.73
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone (CID 86093047) is 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone is CC(=O)c1cccc(-c2cccc(-c3cccc(-c4cccc(-c5cccc(C(C)=O)n5)n4)n3)n2)n1.
What is the InChIKey of 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone?
The InChIKey is AEWYXCGBRLAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O2/c1-18(35)20-8-3-10-22(30-20)24-12-5-14-26(32-24)28-16-7-17-29(34-28)27-15-6-13-25(33-27)23-11-4-9-21(31-23)19(2)36/h3-17H,1-2H3.
What are the key properties of 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone?
1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone has a molecular weight of 471.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 86093047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).