2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

C48H42N6S3 — CID 139200744

IUPAC2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
SMILESCCc1c(Cn2c(-c3cccs3)nc3ccccc32)c(CC)c(Cn2c(-c3cccs3)nc3ccccc32)c(CC)c1Cn1c(-c2cccs2)nc2ccccc21
InChIInChI=1S/C48H42N6S3/c1-4-31-34(28-52-40-19-10-7-16-37(40)49-46(52)43-22-13-25-55-43)32(5-2)36(30-54-42-21-12-9-18-39(42)51-48(54)45-24-15-27-57-45)33(6-3)35(31)29-53-41-20-11-8-17-38(41)50-47(53)44-23-14-26-56-44/h7-27H,4-6,28-30H2,1-3H3
InChIKeyPBDVDXRWJYPHHN-UHFFFAOYSA-N
MW799.11 g/mol
LogP12.75
Rot. Bonds12

About 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (PubChem CID 139200744) has the molecular formula C48H42N6S3 and a molecular weight of 799.11 g/mol. Its IUPAC name is 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
PubChem CID139200744
Molecular FormulaC48H42N6S3
Molecular Weight799.11 g/mol
Exact Mass798.26
IUPAC Name2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
SMILESCCc1c(Cn2c(-c3cccs3)nc3ccccc32)c(CC)c(Cn2c(-c3cccs3)nc3ccccc32)c(CC)c1Cn1c(-c2cccs2)nc2ccccc21
InChIInChI=1S/C48H42N6S3/c1-4-31-34(28-52-40-19-10-7-16-37(40)49-46(52)43-22-13-25-55-43)32(5-2)36(30-54-42-21-12-9-18-39(42)51-48(54)45-24-15-27-57-45)33(6-3)35(31)29-53-41-20-11-8-17-38(41)50-47(53)44-23-14-26-56-44/h7-27H,4-6,28-30H2,1-3H3
InChIKeyPBDVDXRWJYPHHN-UHFFFAOYSA-N
XLogP12.75
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.11
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylphenyl)methyl]-2-(thiophen-2-yl)-1H-1,3-benzodiazole
CID 962311
1-Propyl-2-[1-(4-p-tolyl-thiazol-2-yl)-pyrrolidin-2-yl]-1H-benzoimidazole
CID 24789405
1-(3-methylbenzyl)-2-thien-2-yl-1H-benzimidazole
CID 709502
1-(2,5-dimethylbenzyl)-2-(thiophen-2-yl)-1H-benzimidazole
CID 7728393
2-[4-[5-(5-Carbamimidoyl-1-methylbenzimidazol-2-yl)thiophen-2-yl]phenyl]-1-methylbenzimidazole-5-carboximidamide
CID 164609641
4-[2-[5-(4-Carbamimidoylphenyl)thiophen-2-yl]-1-propan-2-ylbenzimidazol-5-yl]benzenecarboximidamide
CID 164611060
4-[2-[5-(4-Carbamimidoylphenyl)-2-thienyl]-1-methyl-benzimidazol-5-yl]benzamidine
CID 138556048
2,6-Bis(2-benzothiophen-1-yl)-1,7-dipropylimidazo[4,5-f]benzimidazole
CID 168274403
4-(2-Methylphenyl)-2-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4378403
1-Benzyl-2-thiophen-2-ylbenzimidazole
CID 947464
1-phenethyl-2-(thiophen-2-yl)-1H-benzo[d]imidazole
CID 949117
1-(4-methylbenzyl)-2-(thiophen-2-yl)-1H-benzo[d]imidazole
CID 709519

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The IUPAC name of 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (CID 139200744) is 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is CCc1c(Cn2c(-c3cccs3)nc3ccccc32)c(CC)c(Cn2c(-c3cccs3)nc3ccccc32)c(CC)c1Cn1c(-c2cccs2)nc2ccccc21.
What is the InChIKey of 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The InChIKey is PBDVDXRWJYPHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N6S3/c1-4-31-34(28-52-40-19-10-7-16-37(40)49-46(52)43-22-13-25-55-43)32(5-2)36(30-54-42-21-12-9-18-39(42)51-48(54)45-24-15-27-57-45)33(6-3)35(31)29-53-41-20-11-8-17-38(41)50-47(53)44-23-14-26-56-44/h7-27H,4-6,28-30H2,1-3H3.
What are the key properties of 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole has a molecular weight of 799.11 g/mol, XLogP of 12.75, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-1-[[2,4,6-triethyl-3,5-bis[(2-thiophen-2-ylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 139200744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).