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

C32H22F8N12O4 — CID 19610981

IUPAC2-N,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccc(F)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H20F2N12.2C2HF3O2/c29-15-7-9-17-19(13-15)35-23(33-17)37-25-39-27(21-5-1-3-11-31-21)28(41-25,22-6-2-4-12-32-22)42-26(40-27)38-24-34-18-10-8-16(30)14-20(18)36-24;2*3-2(4,5)1(6)7/h1-14H,(H3,33,35,37,39,41)(H3,34,36,38,40,42);2*(H,6,7)
InChIKeyGLCINSSFHUFJSS-UHFFFAOYSA-N
MW790.59 g/mol
LogP4.92
Rot. Bonds4

About 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-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 19610981) has the molecular formula C32H22F8N12O4 and a molecular weight of 790.59 g/mol. Its IUPAC name is 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID19610981
Molecular FormulaC32H22F8N12O4
Molecular Weight790.59 g/mol
Exact Mass790.18
IUPAC Name2-N,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccc(F)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H20F2N12.2C2HF3O2/c29-15-7-9-17-19(13-15)35-23(33-17)37-25-39-27(21-5-1-3-11-31-21)28(41-25,22-6-2-4-12-32-22)42-26(40-27)38-24-34-18-10-8-16(30)14-20(18)36-24;2*3-2(4,5)1(6)7/h1-14H,(H3,33,35,37,39,41)(H3,34,36,38,40,42);2*(H,6,7)
InChIKeyGLCINSSFHUFJSS-UHFFFAOYSA-N
XLogP4.92
TPSA230.58 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.59
LogP ≤ 54.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) (CID 19610981) is 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccc(F)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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 GLCINSSFHUFJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N12.2C2HF3O2/c29-15-7-9-17-19(13-15)35-23(33-17)37-25-39-27(21-5-1-3-11-31-21)28(41-25,22-6-2-4-12-32-22)42-26(40-27)38-24-34-18-10-8-16(30)14-20(18)36-24;2*3-2(4,5)1(6)7/h1-14H,(H3,33,35,37,39,41)(H3,34,36,38,40,42);2*(H,6,7).
What are the key properties of 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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,5-N-bis(6-fluoro-1H-benzimidazol-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 790.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(6-fluoro-1H-benzimidazol-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 19610981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).