1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole

C48H46Cl2N6O — CID 90936966

IUPAC1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole
SMILESCc1cc2nc(CCc3ccncc3)n(Cc3ccc(Cl)cc3)c2cc1CCN1CCC(CCc2nc3cc(-c4ccco4)ccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C48H46Cl2N6O/c1-33-27-42-45(56(32-36-6-13-41(50)14-7-36)48(52-42)16-8-34-18-22-51-23-19-34)29-38(33)21-25-54-24-20-37(30-54)9-17-47-53-43-28-39(46-3-2-26-57-46)10-15-44(43)55(47)31-35-4-11-40(49)12-5-35/h2-7,10-15,18-19,22-23,26-29,37H,8-9,16-17,20-21,24-25,30-32H2,1H3
InChIKeyKLUCTXXTCGROTR-UHFFFAOYSA-N
MW793.84 g/mol
LogP11.04
Rot. Bonds14

About 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole

1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole (PubChem CID 90936966) has the molecular formula C48H46Cl2N6O and a molecular weight of 793.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole
PubChem CID90936966
Molecular FormulaC48H46Cl2N6O
Molecular Weight793.84 g/mol
Exact Mass792.31
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole
SMILESCc1cc2nc(CCc3ccncc3)n(Cc3ccc(Cl)cc3)c2cc1CCN1CCC(CCc2nc3cc(-c4ccco4)ccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C48H46Cl2N6O/c1-33-27-42-45(56(32-36-6-13-41(50)14-7-36)48(52-42)16-8-34-18-22-51-23-19-34)29-38(33)21-25-54-24-20-37(30-54)9-17-47-53-43-28-39(46-3-2-26-57-46)10-15-44(43)55(47)31-35-4-11-40(49)12-5-35/h2-7,10-15,18-19,22-23,26-29,37H,8-9,16-17,20-21,24-25,30-32H2,1H3
InChIKeyKLUCTXXTCGROTR-UHFFFAOYSA-N
XLogP11.04
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.84
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole with MolForge

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Related Compounds

2-[4-[[5-Chloro-2-(3-pyridyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10187091
2-[4-[[4-(4-Chlorophenyl)-2-methyl-pyrimidin-5-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845263
2-[4-[[2-(4-Chlorophenyl)-3-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845264
2-[4-[[3-(4-Chlorophenyl)-2-pyridyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845265
US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164
US10208019, Example 10A-30
CID 139208564
US10208019, Example 10A-38
CID 139208565
US10208019, Example 11A-39
CID 139208622
US20230271949, Example 400
CID 168678748

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole (CID 90936966) is 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole is Cc1cc2nc(CCc3ccncc3)n(Cc3ccc(Cl)cc3)c2cc1CCN1CCC(CCc2nc3cc(-c4ccco4)ccc3n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole?
The InChIKey is KLUCTXXTCGROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Cl2N6O/c1-33-27-42-45(56(32-36-6-13-41(50)14-7-36)48(52-42)16-8-34-18-22-51-23-19-34)29-38(33)21-25-54-24-20-37(30-54)9-17-47-53-43-28-39(46-3-2-26-57-46)10-15-44(43)55(47)31-35-4-11-40(49)12-5-35/h2-7,10-15,18-19,22-23,26-29,37H,8-9,16-17,20-21,24-25,30-32H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole?
1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole has a molecular weight of 793.84 g/mol, XLogP of 11.04, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[2-[3-[2-[1-[(4-chlorophenyl)methyl]-5-(furan-2-yl)benzimidazol-2-yl]ethyl]pyrrolidin-1-yl]ethyl]-5-methyl-2-(2-pyridin-4-ylethyl)benzimidazole is sourced from PubChem (CID 90936966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).