2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)

C33H26F6N12O4 — CID 19610979

IUPAC2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5[nH]4)NC3(c3ccccn3)N2)nc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24N12.2C2HF3O2/c1-41-21-13-5-4-12-20(21)34-27(41)36-26-39-28(22-14-6-8-16-30-22)29(40-26,23-15-7-9-17-31-23)38-25(37-28)35-24-32-18-10-2-3-11-19(18)33-24;2*3-2(4,5)1(6)7/h2-17H,1H3,(H2,34,36,39,40)(H3,32,33,35,37,38);2*(H,6,7)
InChIKeyVGWNAAKKKHRMLR-UHFFFAOYSA-N
MW768.64 g/mol
LogP4.65
Rot. Bonds4

About 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)

2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 19610979) has the molecular formula C33H26F6N12O4 and a molecular weight of 768.64 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID19610979
Molecular FormulaC33H26F6N12O4
Molecular Weight768.64 g/mol
Exact Mass768.21
IUPAC Name2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5[nH]4)NC3(c3ccccn3)N2)nc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24N12.2C2HF3O2/c1-41-21-13-5-4-12-20(21)34-27(41)36-26-39-28(22-14-6-8-16-30-22)29(40-26,23-15-7-9-17-31-23)38-25(37-28)35-24-32-18-10-2-3-11-19(18)33-24;2*3-2(4,5)1(6)7/h2-17H,1H3,(H2,34,36,39,40)(H3,32,33,35,37,38);2*(H,6,7)
InChIKeyVGWNAAKKKHRMLR-UHFFFAOYSA-N
XLogP4.65
TPSA219.72 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.64
LogP ≤ 54.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) (CID 19610979) is 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) is Cn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5[nH]4)NC3(c3ccccn3)N2)nc2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VGWNAAKKKHRMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N12.2C2HF3O2/c1-41-21-13-5-4-12-20(21)34-27(41)36-26-39-28(22-14-6-8-16-30-22)29(40-26,23-15-7-9-17-31-23)38-25(37-28)35-24-32-18-10-2-3-11-19(18)33-24;2*3-2(4,5)1(6)7/h2-17H,1H3,(H2,34,36,39,40)(H3,32,33,35,37,38);2*(H,6,7).
What are the key properties of 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)?
2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 768.64 g/mol, XLogP of 4.65, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-benzimidazol-2-yl)-5-N-(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19610979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).