dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen

C56H44N24Zn2+2 — CID 159550655

IUPACdizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen
SMILES[H][H].[Zn+2].[Zn+2].c1ccc([C@]23N=C(Nc4nc5ccccc5[nH]4)N[C@@]2(c2ccccn2)N=C(Nc2nc4ccccc4[nH]2)[N-]3)nc1.c1ccc([C@]23N=C(Nc4nc5ccccc5[nH]4)N[C@@]2(c2ccccn2)N=C(Nc2nc4ccccc4[nH]2)[N-]3)nc1
InChIInChI=1S/2C28H21N12.2Zn.H2/c2*1-2-10-18-17(9-1)31-23(32-18)35-25-37-27(21-13-5-7-15-29-21)28(38-25,22-14-6-8-16-30-22)40-26(39-27)36-24-33-19-11-3-4-12-20(19)34-24;;;/h2*1-16H,(H5-,31,32,33,34,35,36,37,38,39,40);;;1H/q2*-1;2*+2;/t2*27-,28+;;;
InChIKeyMFIRBZWQGJLJDL-JBEMUEFBSA-N
MW1183.92 g/mol
LogP8.56
Rot. Bonds8

About dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen

dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen (PubChem CID 159550655) has the molecular formula C56H44N24Zn2+2 and a molecular weight of 1183.92 g/mol. Its IUPAC name is dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen.

Molecular Properties

Compound Namedizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen
PubChem CID159550655
Molecular FormulaC56H44N24Zn2+2
Molecular Weight1183.92 g/mol
Exact Mass1180.28
IUPAC Namedizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen
SMILES[H][H].[Zn+2].[Zn+2].c1ccc([C@]23N=C(Nc4nc5ccccc5[nH]4)N[C@@]2(c2ccccn2)N=C(Nc2nc4ccccc4[nH]2)[N-]3)nc1.c1ccc([C@]23N=C(Nc4nc5ccccc5[nH]4)N[C@@]2(c2ccccn2)N=C(Nc2nc4ccccc4[nH]2)[N-]3)nc1
InChIInChI=1S/2C28H21N12.2Zn.H2/c2*1-2-10-18-17(9-1)31-23(32-18)35-25-37-27(21-13-5-7-15-29-21)28(38-25,22-14-6-8-16-30-22)40-26(39-27)36-24-33-19-11-3-4-12-20(19)34-24;;;/h2*1-16H,(H5-,31,32,33,34,35,36,37,38,39,40);;;1H/q2*-1;2*+2;/t2*27-,28+;;;
InChIKeyMFIRBZWQGJLJDL-JBEMUEFBSA-N
XLogP8.56
TPSA316.10 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.92
LogP ≤ 58.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen with MolForge

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Related Compounds

N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine
CID 163453285
2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid
CID 57181686
2-(1H-benzimidazol-2-ylamino)-4,5-dipyridin-2-ylimidazol-4-ol
CID 155251551
N-(1-pyridin-2-ylethyl)-1H-benzimidazol-2-amine
CID 60724163
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683
N-(2-chlorophenyl)-1H-benzimidazol-2-amine
CID 4088446
N-(2-methylphenyl)-1H-benzimidazol-2-amine
CID 923872
N-(3,5-difluorophenyl)-1H-benzimidazol-2-amine
CID 15604437
N-(2-methylphenyl)-1H-benzimidazol-2-amine;hydrochloride
CID 22288832
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
CID 161271779
CID 161271779

Frequently Asked Questions

What is the IUPAC name of dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen?
The IUPAC name of dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen (CID 159550655) is dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen.
What is the SMILES notation for dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen?
The canonical SMILES for dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen is [H][H].[Zn+2].[Zn+2].c1ccc([C@]23N=C(Nc4nc5ccccc5[nH]4)N[C@@]2(c2ccccn2)N=C(Nc2nc4ccccc4[nH]2)[N-]3)nc1.c1ccc([C@]23N=C(Nc4nc5ccccc5[nH]4)N[C@@]2(c2ccccn2)N=C(Nc2nc4ccccc4[nH]2)[N-]3)nc1.
What is the InChIKey of dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen?
The InChIKey is MFIRBZWQGJLJDL-JBEMUEFBSA-N. The full InChI is InChI=1S/2C28H21N12.2Zn.H2/c2*1-2-10-18-17(9-1)31-23(32-18)35-25-37-27(21-13-5-7-15-29-21)28(38-25,22-14-6-8-16-30-22)40-26(39-27)36-24-33-19-11-3-4-12-20(19)34-24;;;/h2*1-16H,(H5-,31,32,33,34,35,36,37,38,39,40);;;1H/q2*-1;2*+2;/t2*27-,28+;;;.
What are the key properties of dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen?
dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen has a molecular weight of 1183.92 g/mol, XLogP of 8.56, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis((3aS,6aS)-2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1H-imidazo[4,5-d]imidazol-4-ide-2,5-diamine);molecular hydrogen is sourced from PubChem (CID 159550655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).