2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride

C32H25ClN8O — CID 135998851

IUPAC2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(-c6nc7cc(/C(N)=N/[H])ccc7[nH]6)cc5)o4)cc3)nc2c1
InChIInChI=1S/C32H24N8O.ClH/c33-29(34)21-9-11-23-25(15-21)39-31(37-23)19-5-1-17(2-6-19)27-13-14-28(41-27)18-3-7-20(8-4-18)32-38-24-12-10-22(30(35)36)16-26(24)40-32;/h1-16H,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);1H
InChIKeyKNAVNPKXUYXVDM-UHFFFAOYSA-N
MW573.06 g/mol
LogP6.69
Rot. Bonds6

About 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride

2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride (PubChem CID 135998851) has the molecular formula C32H25ClN8O and a molecular weight of 573.06 g/mol. Its IUPAC name is 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride
PubChem CID135998851
Molecular FormulaC32H25ClN8O
Molecular Weight573.06 g/mol
Exact Mass572.18
IUPAC Name2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(-c6nc7cc(/C(N)=N/[H])ccc7[nH]6)cc5)o4)cc3)nc2c1
InChIInChI=1S/C32H24N8O.ClH/c33-29(34)21-9-11-23-25(15-21)39-31(37-23)19-5-1-17(2-6-19)27-13-14-28(41-27)18-3-7-20(8-4-18)32-38-24-12-10-22(30(35)36)16-26(24)40-32;/h1-16H,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);1H
InChIKeyKNAVNPKXUYXVDM-UHFFFAOYSA-N
XLogP6.69
TPSA170.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.06
LogP ≤ 56.69
H-Bond Donors ≤ 56
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-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride?
The IUPAC name of 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride (CID 135998851) is 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride.
What is the SMILES notation for 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride?
The canonical SMILES for 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(-c6nc7cc(/C(N)=N/[H])ccc7[nH]6)cc5)o4)cc3)nc2c1.
What is the InChIKey of 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride?
The InChIKey is KNAVNPKXUYXVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N8O.ClH/c33-29(34)21-9-11-23-25(15-21)39-31(37-23)19-5-1-17(2-6-19)27-13-14-28(41-27)18-3-7-20(8-4-18)32-38-24-12-10-22(30(35)36)16-26(24)40-32;/h1-16H,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40);1H.
What are the key properties of 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride?
2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride has a molecular weight of 573.06 g/mol, XLogP of 6.69, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride is sourced from PubChem (CID 135998851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).