2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine

C33H27N9 — CID 11980743

IUPAC2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine
SMILESc1cn(Cc2ccc(-c3nc(-c4ccc(Cn5ccnc5)cc4)nc(-c4ccc(Cn5ccnc5)cc4)n3)cc2)cn1
InChIInChI=1S/C33H27N9/c1-7-28(8-2-25(1)19-40-16-13-34-22-40)31-37-32(29-9-3-26(4-10-29)20-41-17-14-35-23-41)39-33(38-31)30-11-5-27(6-12-30)21-42-18-15-36-24-42/h1-18,22-24H,19-21H2
InChIKeyWQGVRJDDMJKKBT-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.61
Rot. Bonds9

About 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine

2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine (PubChem CID 11980743) has the molecular formula C33H27N9 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine
PubChem CID11980743
Molecular FormulaC33H27N9
Molecular Weight549.64 g/mol
Exact Mass549.24
IUPAC Name2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine
SMILESc1cn(Cc2ccc(-c3nc(-c4ccc(Cn5ccnc5)cc4)nc(-c4ccc(Cn5ccnc5)cc4)n3)cc2)cn1
InChIInChI=1S/C33H27N9/c1-7-28(8-2-25(1)19-40-16-13-34-22-40)31-37-32(29-9-3-26(4-10-29)20-41-17-14-35-23-41)39-33(38-31)30-11-5-27(6-12-30)21-42-18-15-36-24-42/h1-18,22-24H,19-21H2
InChIKeyWQGVRJDDMJKKBT-UHFFFAOYSA-N
XLogP5.61
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.61
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[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine (CID 11980743) is 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine is c1cn(Cc2ccc(-c3nc(-c4ccc(Cn5ccnc5)cc4)nc(-c4ccc(Cn5ccnc5)cc4)n3)cc2)cn1.
What is the InChIKey of 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine?
The InChIKey is WQGVRJDDMJKKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N9/c1-7-28(8-2-25(1)19-40-16-13-34-22-40)31-37-32(29-9-3-26(4-10-29)20-41-17-14-35-23-41)39-33(38-31)30-11-5-27(6-12-30)21-42-18-15-36-24-42/h1-18,22-24H,19-21H2.
What are the key properties of 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine?
2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine has a molecular weight of 549.64 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-(imidazol-1-ylmethyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 11980743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).