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

C30H26N12 — CID 44533207

IUPAC2-N,5-N-bis(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESCn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21
InChIInChI=1S/C30H26N12/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/h3-18H,1-2H3,(H2,33,35,37,38)(H2,34,36,39,40)
InChIKeyQPASLBIRSPRBGI-UHFFFAOYSA-N
MW554.62 g/mol
LogP3.40
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-N,5-N-bis(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (PubChem CID 44533207) has the molecular formula C30H26N12 and a molecular weight of 554.62 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.

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
PubChem CID44533207
Molecular FormulaC30H26N12
Molecular Weight554.62 g/mol
Exact Mass554.24
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
SMILESCn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21
InChIInChI=1S/C30H26N12/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/h3-18H,1-2H3,(H2,33,35,37,38)(H2,34,36,39,40)
InChIKeyQPASLBIRSPRBGI-UHFFFAOYSA-N
XLogP3.40
TPSA134.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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?
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 (CID 44533207) 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.
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?
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 is Cn1c(NC2=NC3(c4ccccn4)N=C(Nc4nc5ccccc5n4C)NC3(c3ccccn3)N2)nc2ccccc21.
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?
The InChIKey is QPASLBIRSPRBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N12/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/h3-18H,1-2H3,(H2,33,35,37,38)(H2,34,36,39,40).
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-N,5-N-bis(1-methylbenzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine has a molecular weight of 554.62 g/mol, XLogP of 3.40, 4 rotatable bonds, 4 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 44533207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).