ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)

C72H116N16 — CID 158901508

IUPACethane;pyrazine;hexakis(pyridine);tris(pyrimidine)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.c1cncnc1
InChIInChI=1S/6C5H5N.5C4H4N2.11C2H6/c6*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;3*1-2-5-4-6-3-1;11*1-2/h6*1-5H;5*1-4H;11*1-2H3
InChIKeyJFMVJSXPIZCDBM-UHFFFAOYSA-N
MW1205.83 g/mol
LogP20.16
Rot. Bonds

About ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)

ethane;pyrazine;hexakis(pyridine);tris(pyrimidine) (PubChem CID 158901508) has the molecular formula C72H116N16 and a molecular weight of 1205.83 g/mol. Its IUPAC name is ethane;pyrazine;hexakis(pyridine);tris(pyrimidine).

Molecular Properties

Compound Nameethane;pyrazine;hexakis(pyridine);tris(pyrimidine)
PubChem CID158901508
Molecular FormulaC72H116N16
Molecular Weight1205.83 g/mol
Exact Mass1204.96
IUPAC Nameethane;pyrazine;hexakis(pyridine);tris(pyrimidine)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.c1cncnc1
InChIInChI=1S/6C5H5N.5C4H4N2.11C2H6/c6*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;3*1-2-5-4-6-3-1;11*1-2/h6*1-5H;5*1-4H;11*1-2H3
InChIKeyJFMVJSXPIZCDBM-UHFFFAOYSA-N
XLogP20.16
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.83
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

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pyrazine;bis(pyridine)
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Frequently Asked Questions

What is the IUPAC name of ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)?
The IUPAC name of ethane;pyrazine;hexakis(pyridine);tris(pyrimidine) (CID 158901508) is ethane;pyrazine;hexakis(pyridine);tris(pyrimidine).
What is the SMILES notation for ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)?
The canonical SMILES for ethane;pyrazine;hexakis(pyridine);tris(pyrimidine) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnccn1.c1cnccn1.c1cncnc1.c1cncnc1.c1cncnc1.
What is the InChIKey of ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)?
The InChIKey is JFMVJSXPIZCDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/6C5H5N.5C4H4N2.11C2H6/c6*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;3*1-2-5-4-6-3-1;11*1-2/h6*1-5H;5*1-4H;11*1-2H3.
What are the key properties of ethane;pyrazine;hexakis(pyridine);tris(pyrimidine)?
ethane;pyrazine;hexakis(pyridine);tris(pyrimidine) has a molecular weight of 1205.83 g/mol, XLogP of 20.16, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyrazine;hexakis(pyridine);tris(pyrimidine) is sourced from PubChem (CID 158901508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).