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

C32H28N10O2 — CID 18319652

IUPAC2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESCOc1cccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2cccc(OC)c2)NC(Nc2nc4ccccc4[nH]2)=N3)c1
InChIInChI=1S/C32H28N10O2/c1-43-21-11-7-9-19(17-21)31-32(20-10-8-12-22(18-20)44-2,41-29(39-31)37-27-33-23-13-3-4-14-24(23)34-27)42-30(40-31)38-28-35-25-15-5-6-16-26(25)36-28/h3-18H,1-2H3,(H3,33,34,37,39,41)(H3,35,36,38,40,42)
InChIKeyQMMWTHVKIVTNRU-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.60
Rot. Bonds6

About 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine

2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (PubChem CID 18319652) has the molecular formula C32H28N10O2 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine.

Molecular Properties

Compound Name2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
PubChem CID18319652
Molecular FormulaC32H28N10O2
Molecular Weight584.64 g/mol
Exact Mass584.24
IUPAC Name2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESCOc1cccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2cccc(OC)c2)NC(Nc2nc4ccccc4[nH]2)=N3)c1
InChIInChI=1S/C32H28N10O2/c1-43-21-11-7-9-19(17-21)31-32(20-10-8-12-22(18-20)44-2,41-29(39-31)37-27-33-23-13-3-4-14-24(23)34-27)42-30(40-31)38-28-35-25-15-5-6-16-26(25)36-28/h3-18H,1-2H3,(H3,33,34,37,39,41)(H3,35,36,38,40,42)
InChIKeyQMMWTHVKIVTNRU-UHFFFAOYSA-N
XLogP4.60
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The IUPAC name of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (CID 18319652) is 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine.
What is the SMILES notation for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The canonical SMILES for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is COc1cccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2cccc(OC)c2)NC(Nc2nc4ccccc4[nH]2)=N3)c1.
What is the InChIKey of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The InChIKey is QMMWTHVKIVTNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N10O2/c1-43-21-11-7-9-19(17-21)31-32(20-10-8-12-22(18-20)44-2,41-29(39-31)37-27-33-23-13-3-4-14-24(23)34-27)42-30(40-31)38-28-35-25-15-5-6-16-26(25)36-28/h3-18H,1-2H3,(H3,33,34,37,39,41)(H3,35,36,38,40,42).
What are the key properties of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine has a molecular weight of 584.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(3-methoxyphenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is sourced from PubChem (CID 18319652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).