2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole

C57H78N6 — CID 102531556

IUPAC2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
SMILESCCCCCCCCCCn1c(-c2cc(-c3nc4ccccc4n3CCCCCCCCCC)cc(-c3nc4ccccc4n3CCCCCCCCCC)c2)nc2ccccc21
InChIInChI=1S/C57H78N6/c1-4-7-10-13-16-19-22-31-40-61-52-37-28-25-34-49(52)58-55(61)46-43-47(56-59-50-35-26-29-38-53(50)62(56)41-32-23-20-17-14-11-8-5-2)45-48(44-46)57-60-51-36-27-30-39-54(51)63(57)42-33-24-21-18-15-12-9-6-3/h25-30,34-39,43-45H,4-24,31-33,40-42H2,1-3H3
InChIKeyJTWJYZQRALKPAR-UHFFFAOYSA-N
MW847.29 g/mol
LogP17.16
Rot. Bonds30

About 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole

2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole (PubChem CID 102531556) has the molecular formula C57H78N6 and a molecular weight of 847.29 g/mol. Its IUPAC name is 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole.

Molecular Properties

Compound Name2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
PubChem CID102531556
Molecular FormulaC57H78N6
Molecular Weight847.29 g/mol
Exact Mass846.63
IUPAC Name2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
SMILESCCCCCCCCCCn1c(-c2cc(-c3nc4ccccc4n3CCCCCCCCCC)cc(-c3nc4ccccc4n3CCCCCCCCCC)c2)nc2ccccc21
InChIInChI=1S/C57H78N6/c1-4-7-10-13-16-19-22-31-40-61-52-37-28-25-34-49(52)58-55(61)46-43-47(56-59-50-35-26-29-38-53(50)62(56)41-32-23-20-17-14-11-8-5-2)45-48(44-46)57-60-51-36-27-30-39-54(51)63(57)42-33-24-21-18-15-12-9-6-3/h25-30,34-39,43-45H,4-24,31-33,40-42H2,1-3H3
InChIKeyJTWJYZQRALKPAR-UHFFFAOYSA-N
XLogP17.16
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.29
LogP ≤ 517.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole 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

2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
2-pyridin-3-yl-1-undecylbenzimidazole
CID 18878842

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole?
The IUPAC name of 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole (CID 102531556) is 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole.
What is the SMILES notation for 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole?
The canonical SMILES for 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole is CCCCCCCCCCn1c(-c2cc(-c3nc4ccccc4n3CCCCCCCCCC)cc(-c3nc4ccccc4n3CCCCCCCCCC)c2)nc2ccccc21.
What is the InChIKey of 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole?
The InChIKey is JTWJYZQRALKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H78N6/c1-4-7-10-13-16-19-22-31-40-61-52-37-28-25-34-49(52)58-55(61)46-43-47(56-59-50-35-26-29-38-53(50)62(56)41-32-23-20-17-14-11-8-5-2)45-48(44-46)57-60-51-36-27-30-39-54(51)63(57)42-33-24-21-18-15-12-9-6-3/h25-30,34-39,43-45H,4-24,31-33,40-42H2,1-3H3.
What are the key properties of 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole?
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole has a molecular weight of 847.29 g/mol, XLogP of 17.16, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole is sourced from PubChem (CID 102531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).