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

C30H22Br2N10 — CID 22987879

IUPAC2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESBrc1ccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2ccc(Br)cc2)NC(Nc2nc4ccccc4[nH]2)=N3)cc1
InChIInChI=1S/C30H22Br2N10/c31-19-13-9-17(10-14-19)29-30(18-11-15-20(32)16-12-18,40-27(39-29)37-25-33-21-5-1-2-6-22(21)34-25)42-28(41-29)38-26-35-23-7-3-4-8-24(23)36-26/h1-16H,(H3,33,34,37,39,40)(H3,35,36,38,41,42)
InChIKeyBHSDTPZEWAAJSJ-UHFFFAOYSA-N
MW682.38 g/mol
LogP6.11
Rot. Bonds4

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

2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (PubChem CID 22987879) has the molecular formula C30H22Br2N10 and a molecular weight of 682.38 g/mol. Its IUPAC name is 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-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(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
PubChem CID22987879
Molecular FormulaC30H22Br2N10
Molecular Weight682.38 g/mol
Exact Mass680.04
IUPAC Name2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESBrc1ccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2ccc(Br)cc2)NC(Nc2nc4ccccc4[nH]2)=N3)cc1
InChIInChI=1S/C30H22Br2N10/c31-19-13-9-17(10-14-19)29-30(18-11-15-20(32)16-12-18,40-27(39-29)37-25-33-21-5-1-2-6-22(21)34-25)42-28(41-29)38-26-35-23-7-3-4-8-24(23)36-26/h1-16H,(H3,33,34,37,39,40)(H3,35,36,38,41,42)
InChIKeyBHSDTPZEWAAJSJ-UHFFFAOYSA-N
XLogP6.11
TPSA130.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.38
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-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(4-bromophenyl)-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(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (CID 22987879) is 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-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(4-bromophenyl)-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(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is Brc1ccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2ccc(Br)cc2)NC(Nc2nc4ccccc4[nH]2)=N3)cc1.
What is the InChIKey of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The InChIKey is BHSDTPZEWAAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2N10/c31-19-13-9-17(10-14-19)29-30(18-11-15-20(32)16-12-18,40-27(39-29)37-25-33-21-5-1-2-6-22(21)34-25)42-28(41-29)38-26-35-23-7-3-4-8-24(23)36-26/h1-16H,(H3,33,34,37,39,40)(H3,35,36,38,41,42).
What are the key properties of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine has a molecular weight of 682.38 g/mol, XLogP of 6.11, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-bis(4-bromophenyl)-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is sourced from PubChem (CID 22987879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).