2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole

C27H23N9 — CID 71152493

IUPAC2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole
SMILESCC1=NC2C=CC=CC2N1c1nc(-n2c(C)nc3ccccc32)nc(-n2c(C)nc3ccccc32)n1
InChIInChI=1S/C27H23N9/c1-16-28-19-10-4-7-13-22(19)34(16)25-31-26(35-17(2)29-20-11-5-8-14-23(20)35)33-27(32-25)36-18(3)30-21-12-6-9-15-24(21)36/h4-15,19,22H,1-3H3
InChIKeyZPTIYYIXYQLZSI-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.27
Rot. Bonds3

About 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole

2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole (PubChem CID 71152493) has the molecular formula C27H23N9 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole
PubChem CID71152493
Molecular FormulaC27H23N9
Molecular Weight473.54 g/mol
Exact Mass473.21
IUPAC Name2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole
SMILESCC1=NC2C=CC=CC2N1c1nc(-n2c(C)nc3ccccc32)nc(-n2c(C)nc3ccccc32)n1
InChIInChI=1S/C27H23N9/c1-16-28-19-10-4-7-13-22(19)34(16)25-31-26(35-17(2)29-20-11-5-8-14-23(20)35)33-27(32-25)36-18(3)30-21-12-6-9-15-24(21)36/h4-15,19,22H,1-3H3
InChIKeyZPTIYYIXYQLZSI-UHFFFAOYSA-N
XLogP4.27
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole?
The IUPAC name of 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole (CID 71152493) is 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole is CC1=NC2C=CC=CC2N1c1nc(-n2c(C)nc3ccccc32)nc(-n2c(C)nc3ccccc32)n1.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole?
The InChIKey is ZPTIYYIXYQLZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9/c1-16-28-19-10-4-7-13-22(19)34(16)25-31-26(35-17(2)29-20-11-5-8-14-23(20)35)33-27(32-25)36-18(3)30-21-12-6-9-15-24(21)36/h4-15,19,22H,1-3H3.
What are the key properties of 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole?
2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole has a molecular weight of 473.54 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazin-2-yl]benzimidazole is sourced from PubChem (CID 71152493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).