[2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine

C36H34N8O — CID 135965898

IUPAC[2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(/C(=N/[H])N7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCC1
InChIInChI=1S/C36H34N8O/c37-33(43-17-1-2-18-43)25-9-15-29-31(21-25)41-35(39-29)23-5-11-27(12-6-23)45-28-13-7-24(8-14-28)36-40-30-16-10-26(22-32(30)42-36)34(38)44-19-3-4-20-44/h5-16,21-22,37-38H,1-4,17-20H2,(H,39,41)(H,40,42)/b37-33-,38-34-
InChIKeyVKUHLISPVIHFNW-ZHTVLWRQSA-N
MW594.72 g/mol
LogP7.41
Rot. Bonds6

About [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine

[2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine (PubChem CID 135965898) has the molecular formula C36H34N8O and a molecular weight of 594.72 g/mol. Its IUPAC name is [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name[2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine
PubChem CID135965898
Molecular FormulaC36H34N8O
Molecular Weight594.72 g/mol
Exact Mass594.29
IUPAC Name[2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(/C(=N/[H])N7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCC1
InChIInChI=1S/C36H34N8O/c37-33(43-17-1-2-18-43)25-9-15-29-31(21-25)41-35(39-29)23-5-11-27(12-6-23)45-28-13-7-24(8-14-28)36-40-30-16-10-26(22-32(30)42-36)34(38)44-19-3-4-20-44/h5-16,21-22,37-38H,1-4,17-20H2,(H,39,41)(H,40,42)/b37-33-,38-34-
InChIKeyVKUHLISPVIHFNW-ZHTVLWRQSA-N
XLogP7.41
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
The IUPAC name of [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine (CID 135965898) is [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
The canonical SMILES for [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(/C(=N/[H])N7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCC1.
What is the InChIKey of [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
The InChIKey is VKUHLISPVIHFNW-ZHTVLWRQSA-N. The full InChI is InChI=1S/C36H34N8O/c37-33(43-17-1-2-18-43)25-9-15-29-31(21-25)41-35(39-29)23-5-11-27(12-6-23)45-28-13-7-24(8-14-28)36-40-30-16-10-26(22-32(30)42-36)34(38)44-19-3-4-20-44/h5-16,21-22,37-38H,1-4,17-20H2,(H,39,41)(H,40,42)/b37-33-,38-34-.
What are the key properties of [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
[2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine has a molecular weight of 594.72 g/mol, XLogP of 7.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[5-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 135965898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).