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

C32H27F3N12O2 — CID 44533206

IUPAC2-N,5-N-bis(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26N12.C2HF3O2/c1-41-21-13-5-3-11-19(21)33-27(41)35-25-37-29(23-15-7-9-17-31-23)30(38-25,24-16-8-10-18-32-24)40-26(39-29)36-28-34-20-12-4-6-14-22(20)42(28)2;3-2(4,5)1(6)7/h3-18H,1-2H3,(H2,33,35,37,38)(H2,34,36,39,40);(H,6,7)
InChIKeyLUDUAHZGKNPOPC-UHFFFAOYSA-N
MW668.64 g/mol
LogP4.03
Rot. Bonds4

About 2-N,5-N-bis(1-methylbenzimidazol-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(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44533206) has the molecular formula C32H27F3N12O2 and a molecular weight of 668.64 g/mol. Its IUPAC name is 2-N,5-N-bis(1-methylbenzimidazol-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(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID44533206
Molecular FormulaC32H27F3N12O2
Molecular Weight668.64 g/mol
Exact Mass668.23
IUPAC Name2-N,5-N-bis(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26N12.C2HF3O2/c1-41-21-13-5-3-11-19(21)33-27(41)35-25-37-29(23-15-7-9-17-31-23)30(38-25,24-16-8-10-18-32-24)40-26(39-29)36-28-34-20-12-4-6-14-22(20)42(28)2;3-2(4,5)1(6)7/h3-18H,1-2H3,(H2,33,35,37,38)(H2,34,36,39,40);(H,6,7)
InChIKeyLUDUAHZGKNPOPC-UHFFFAOYSA-N
XLogP4.03
TPSA171.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(1-methylbenzimidazol-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(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid (CID 44533206) is 2-N,5-N-bis(1-methylbenzimidazol-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(1-methylbenzimidazol-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(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid is Cn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N,5-N-bis(1-methylbenzimidazol-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 LUDUAHZGKNPOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N12.C2HF3O2/c1-41-21-13-5-3-11-19(21)33-27(41)35-25-37-29(23-15-7-9-17-31-23)30(38-25,24-16-8-10-18-32-24)40-26(39-29)36-28-34-20-12-4-6-14-22(20)42(28)2;3-2(4,5)1(6)7/h3-18H,1-2H3,(H2,33,35,37,38)(H2,34,36,39,40);(H,6,7).
What are the key properties of 2-N,5-N-bis(1-methylbenzimidazol-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(1-methylbenzimidazol-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 668.64 g/mol, XLogP of 4.03, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(1-methylbenzimidazol-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 44533206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).