N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine

C43H32Cl3N5 — CID 137284406

IUPACN-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine
SMILESCCC/C(=N\c1ccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1C)c1ccc(-c2ccc3[nH]c(-c4cccc(Cl)c4)nc3c2)cc1Cl
InChIInChI=1S/C43H32Cl3N5/c1-3-5-37(34-16-12-29(22-35(34)46)30-14-18-38-40(23-30)50-43(49-38)31-6-4-7-32(44)21-31)47-36-17-13-28(20-25(36)2)26-8-10-27(11-9-26)42-48-39-19-15-33(45)24-41(39)51-42/h4,6-24H,3,5H2,1-2H3,(H,48,51)(H,49,50)/b47-37+
InChIKeyABGVMVOWTWJCJJ-XDRPERJMSA-N
MW725.12 g/mol
LogP13.30
Rot. Bonds8

About N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine

N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine (PubChem CID 137284406) has the molecular formula C43H32Cl3N5 and a molecular weight of 725.12 g/mol. Its IUPAC name is N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine.

Molecular Properties

Compound NameN-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine
PubChem CID137284406
Molecular FormulaC43H32Cl3N5
Molecular Weight725.12 g/mol
Exact Mass723.17
IUPAC NameN-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine
SMILESCCC/C(=N\c1ccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1C)c1ccc(-c2ccc3[nH]c(-c4cccc(Cl)c4)nc3c2)cc1Cl
InChIInChI=1S/C43H32Cl3N5/c1-3-5-37(34-16-12-29(22-35(34)46)30-14-18-38-40(23-30)50-43(49-38)31-6-4-7-32(44)21-31)47-36-17-13-28(20-25(36)2)26-8-10-27(11-9-26)42-48-39-19-15-33(45)24-41(39)51-42/h4,6-24H,3,5H2,1-2H3,(H,48,51)(H,49,50)/b47-37+
InChIKeyABGVMVOWTWJCJJ-XDRPERJMSA-N
XLogP13.30
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.12
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine?
The IUPAC name of N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine (CID 137284406) is N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine.
What is the SMILES notation for N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine?
The canonical SMILES for N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine is CCC/C(=N\c1ccc(-c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1C)c1ccc(-c2ccc3[nH]c(-c4cccc(Cl)c4)nc3c2)cc1Cl.
What is the InChIKey of N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine?
The InChIKey is ABGVMVOWTWJCJJ-XDRPERJMSA-N. The full InChI is InChI=1S/C43H32Cl3N5/c1-3-5-37(34-16-12-29(22-35(34)46)30-14-18-38-40(23-30)50-43(49-38)31-6-4-7-32(44)21-31)47-36-17-13-28(20-25(36)2)26-8-10-27(11-9-26)42-48-39-19-15-33(45)24-41(39)51-42/h4,6-24H,3,5H2,1-2H3,(H,48,51)(H,49,50)/b47-37+.
What are the key properties of N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine?
N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine has a molecular weight of 725.12 g/mol, XLogP of 13.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methylphenyl]-1-[2-chloro-4-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]phenyl]butan-1-imine is sourced from PubChem (CID 137284406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).