pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)

C68H100N18 — CID 160950037

IUPACpentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)
SMILESCc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C
InChIInChI=1S/5C8H12N2.4C7H10N2/c5*1-5-6(2)10-8(4)7(3)9-5;4*1-5-4-8-6(2)7(3)9-5/h5*1-4H3;4*4H,1-3H3
InChIKeySVQBSUSCAXZQSE-UHFFFAOYSA-N
MW1169.67 g/mol
LogP14.16
Rot. Bonds

About pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)

pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine) (PubChem CID 160950037) has the molecular formula C68H100N18 and a molecular weight of 1169.67 g/mol. Its IUPAC name is pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine).

Molecular Properties

Compound Namepentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)
PubChem CID160950037
Molecular FormulaC68H100N18
Molecular Weight1169.67 g/mol
Exact Mass1168.84
IUPAC Namepentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)
SMILESCc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C
InChIInChI=1S/5C8H12N2.4C7H10N2/c5*1-5-6(2)10-8(4)7(3)9-5;4*1-5-4-8-6(2)7(3)9-5/h5*1-4H3;4*4H,1-3H3
InChIKeySVQBSUSCAXZQSE-UHFFFAOYSA-N
XLogP14.16
TPSA232.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.67
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)?
The IUPAC name of pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine) (CID 160950037) is pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine).
What is the SMILES notation for pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)?
The canonical SMILES for pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine) is Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1cnc(C)c(C)n1.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.
What is the InChIKey of pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)?
The InChIKey is SVQBSUSCAXZQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/5C8H12N2.4C7H10N2/c5*1-5-6(2)10-8(4)7(3)9-5;4*1-5-4-8-6(2)7(3)9-5/h5*1-4H3;4*4H,1-3H3.
What are the key properties of pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine)?
pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine) has a molecular weight of 1169.67 g/mol, XLogP of 14.16, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2,3,5,6-tetramethylpyrazine);tetrakis(2,3,5-trimethylpyrazine) is sourced from PubChem (CID 160950037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).