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

C34H31F3N12O2 — CID 44533215

IUPAC2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6cc(C)c(C)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H30N12.C2HF3O2/c1-17-13-21-22(14-18(17)2)36-27(35-21)39-29-41-31(25-9-5-7-11-33-25)32(42-29,26-10-6-8-12-34-26)44-30(43-31)40-28-37-23-15-19(3)20(4)16-24(23)38-28;3-2(4,5)1(6)7/h5-16H,1-4H3,(H3,35,36,39,41,42)(H3,37,38,40,43,44);(H,6,7)
InChIKeyGTPGSNKPRADDJC-UHFFFAOYSA-N
MW696.70 g/mol
LogP5.24
Rot. Bonds4

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

2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44533215) has the molecular formula C34H31F3N12O2 and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID44533215
Molecular FormulaC34H31F3N12O2
Molecular Weight696.70 g/mol
Exact Mass696.26
IUPAC Name2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6cc(C)c(C)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H30N12.C2HF3O2/c1-17-13-21-22(14-18(17)2)36-27(35-21)39-29-41-31(25-9-5-7-11-33-25)32(42-29,26-10-6-8-12-34-26)44-30(43-31)40-28-37-23-15-19(3)20(4)16-24(23)38-28;3-2(4,5)1(6)7/h5-16H,1-4H3,(H3,35,36,39,41,42)(H3,37,38,40,43,44);(H,6,7)
InChIKeyGTPGSNKPRADDJC-UHFFFAOYSA-N
XLogP5.24
TPSA193.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 55.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid (CID 44533215) is 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid is Cc1cc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6cc(C)c(C)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is GTPGSNKPRADDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N12.C2HF3O2/c1-17-13-21-22(14-18(17)2)36-27(35-21)39-29-41-31(25-9-5-7-11-33-25)32(42-29,26-10-6-8-12-34-26)44-30(43-31)40-28-37-23-15-19(3)20(4)16-24(23)38-28;3-2(4,5)1(6)7/h5-16H,1-4H3,(H3,35,36,39,41,42)(H3,37,38,40,43,44);(H,6,7).
What are the key properties of 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 696.70 g/mol, XLogP of 5.24, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(5,6-dimethyl-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).