1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole

C32H34N4 — CID 5071281

IUPAC1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole
SMILESc1ccc(CN2CN(Cc3ccccc3)C3C2N(Cc2ccccc2)CN3Cc2ccccc2)cc1
InChIInChI=1S/C32H34N4/c1-5-13-27(14-6-1)21-33-25-34(22-28-15-7-2-8-16-28)32-31(33)35(23-29-17-9-3-10-18-29)26-36(32)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2
InChIKeyOTMSHYNJUAEKHY-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.59
Rot. Bonds8

About 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole

1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole (PubChem CID 5071281) has the molecular formula C32H34N4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole.

Molecular Properties

Compound Name1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole
PubChem CID5071281
Molecular FormulaC32H34N4
Molecular Weight474.65 g/mol
Exact Mass474.28
IUPAC Name1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole
SMILESc1ccc(CN2CN(Cc3ccccc3)C3C2N(Cc2ccccc2)CN3Cc2ccccc2)cc1
InChIInChI=1S/C32H34N4/c1-5-13-27(14-6-1)21-33-25-34(22-28-15-7-2-8-16-28)32-31(33)35(23-29-17-9-3-10-18-29)26-36(32)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2
InChIKeyOTMSHYNJUAEKHY-UHFFFAOYSA-N
XLogP5.59
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole?
The IUPAC name of 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole (CID 5071281) is 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole.
What is the SMILES notation for 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole?
The canonical SMILES for 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole is c1ccc(CN2CN(Cc3ccccc3)C3C2N(Cc2ccccc2)CN3Cc2ccccc2)cc1.
What is the InChIKey of 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole?
The InChIKey is OTMSHYNJUAEKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4/c1-5-13-27(14-6-1)21-33-25-34(22-28-15-7-2-8-16-28)32-31(33)35(23-29-17-9-3-10-18-29)26-36(32)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2.
What are the key properties of 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole?
1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole has a molecular weight of 474.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrabenzyl-2,3a,5,6a-tetrahydroimidazo[4,5-d]imidazole is sourced from PubChem (CID 5071281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).