2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine

C33H45N9 — CID 59188412

IUPAC2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine
SMILESCCCc1cnc(CCC)c(-c2nc(-c3nc(CCC)cnc3CCC)nc(-c3nc(CCC)cnc3CCC)n2)n1
InChIInChI=1S/C33H45N9/c1-7-13-22-19-34-25(16-10-4)28(37-22)31-40-32(29-26(17-11-5)35-20-23(38-29)14-8-2)42-33(41-31)30-27(18-12-6)36-21-24(39-30)15-9-3/h19-21H,7-18H2,1-6H3
InChIKeyRBWPGRJTDRRFFT-UHFFFAOYSA-N
MW567.79 g/mol
LogP6.96
Rot. Bonds15

About 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine

2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine (PubChem CID 59188412) has the molecular formula C33H45N9 and a molecular weight of 567.79 g/mol. Its IUPAC name is 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine
PubChem CID59188412
Molecular FormulaC33H45N9
Molecular Weight567.79 g/mol
Exact Mass567.38
IUPAC Name2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine
SMILESCCCc1cnc(CCC)c(-c2nc(-c3nc(CCC)cnc3CCC)nc(-c3nc(CCC)cnc3CCC)n2)n1
InChIInChI=1S/C33H45N9/c1-7-13-22-19-34-25(16-10-4)28(37-22)31-40-32(29-26(17-11-5)35-20-23(38-29)14-8-2)42-33(41-31)30-27(18-12-6)36-21-24(39-30)15-9-3/h19-21H,7-18H2,1-6H3
InChIKeyRBWPGRJTDRRFFT-UHFFFAOYSA-N
XLogP6.96
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.79
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine (CID 59188412) is 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine is CCCc1cnc(CCC)c(-c2nc(-c3nc(CCC)cnc3CCC)nc(-c3nc(CCC)cnc3CCC)n2)n1.
What is the InChIKey of 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine?
The InChIKey is RBWPGRJTDRRFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N9/c1-7-13-22-19-34-25(16-10-4)28(37-22)31-40-32(29-26(17-11-5)35-20-23(38-29)14-8-2)42-33(41-31)30-27(18-12-6)36-21-24(39-30)15-9-3/h19-21H,7-18H2,1-6H3.
What are the key properties of 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine?
2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine has a molecular weight of 567.79 g/mol, XLogP of 6.96, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3,6-dipropylpyrazin-2-yl)-1,3,5-triazine is sourced from PubChem (CID 59188412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).