1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine

C42H32N12 — CID 170458946

IUPAC1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine
SMILES[H]/N=C(/c1ccc(C(=C(c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)cc1)c1c[nH]cn1
InChIInChI=1S/C42H32N12/c43-39(33-17-47-21-51-33)29-9-1-25(2-10-29)37(26-3-11-30(12-4-26)40(44)34-18-48-22-52-34)38(27-5-13-31(14-6-27)41(45)35-19-49-23-53-35)28-7-15-32(16-8-28)42(46)36-20-50-24-54-36/h1-24,43-46H,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/b43-39-,44-40-,45-41-,46-42-
InChIKeyNCSLPTNKRMYNLG-DONDIPARSA-N
MW704.80 g/mol
LogP7.25
Rot. Bonds12

About 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine

1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine (PubChem CID 170458946) has the molecular formula C42H32N12 and a molecular weight of 704.80 g/mol. Its IUPAC name is 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine.

Molecular Properties

Compound Name1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine
PubChem CID170458946
Molecular FormulaC42H32N12
Molecular Weight704.80 g/mol
Exact Mass704.29
IUPAC Name1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine
SMILES[H]/N=C(/c1ccc(C(=C(c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)cc1)c1c[nH]cn1
InChIInChI=1S/C42H32N12/c43-39(33-17-47-21-51-33)29-9-1-25(2-10-29)37(26-3-11-30(12-4-26)40(44)34-18-48-22-52-34)38(27-5-13-31(14-6-27)41(45)35-19-49-23-53-35)28-7-15-32(16-8-28)42(46)36-20-50-24-54-36/h1-24,43-46H,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/b43-39-,44-40-,45-41-,46-42-
InChIKeyNCSLPTNKRMYNLG-DONDIPARSA-N
XLogP7.25
TPSA210.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 57.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]ethyl]-4-(1H-imidazol-5-yl)butan-1-amine
CID 11235688
N,N'-bis(5-phenyl-1H-imidazol-2-yl)pentane-1,5-diamine
CID 145967894
N,N'-bis(5-phenyl-1H-imidazol-2-yl)heptane-1,7-diamine
CID 145968119
N,N'-bis(5-phenyl-1H-imidazol-2-yl)propane-1,3-diamine
CID 145968336
N,N'-bis(5-phenyl-1H-imidazol-2-yl)hexane-1,6-diamine
CID 145969484
N,N'-bis(5-phenyl-1H-imidazol-2-yl)butane-1,4-diamine
CID 145969897
5-[5-[1-[(Z)-2-methyl-3-phenylprop-2-enyl]triazol-4-yl]pentyl]-4-(4-phenylphenyl)-1H-imidazol-2-amine
CID 162656368
N-[2-(1H-imidazol-5-yl)ethyl]-1-[4-[2-(1H-imidazol-5-yl)ethyliminomethyl]phenyl]methanimine
CID 164627704
1H-Imidazole, 4-(2-(1,1'-biphenyl)-4-yl-2-phenylethyl)-
CID 3064993
2-[(2S)-pyrrolidin-2-yl]-5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)phenyl]-1H-imidazole
CID 24957158
2-((2S)-Pyrrolidin-2-yl)-5-(4-(4-(2-((2S)-pyrrolidin-2-yl)-1H-imidazol-5-yl)phenyl)phenyl)-1himidazole tetrahydrochloride
CID 91864750
N,N'-bis(5-phenyl-1H-imidazol-2-yl)octane-1,8-diamine
CID 145969915

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine?
The IUPAC name of 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine (CID 170458946) is 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine.
What is the SMILES notation for 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine?
The canonical SMILES for 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine is [H]/N=C(/c1ccc(C(=C(c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)c2ccc(/C(=N/[H])c3c[nH]cn3)cc2)cc1)c1c[nH]cn1.
What is the InChIKey of 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine?
The InChIKey is NCSLPTNKRMYNLG-DONDIPARSA-N. The full InChI is InChI=1S/C42H32N12/c43-39(33-17-47-21-51-33)29-9-1-25(2-10-29)37(26-3-11-30(12-4-26)40(44)34-18-48-22-52-34)38(27-5-13-31(14-6-27)41(45)35-19-49-23-53-35)28-7-15-32(16-8-28)42(46)36-20-50-24-54-36/h1-24,43-46H,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/b43-39-,44-40-,45-41-,46-42-.
What are the key properties of 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine?
1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine has a molecular weight of 704.80 g/mol, XLogP of 7.25, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-4-yl-[4-[1,2,2-tris[4-(1H-imidazole-4-carboximidoyl)phenyl]ethenyl]phenyl]methanimine is sourced from PubChem (CID 170458946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).