2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole

C36H38N4O2 — CID 56656183

IUPAC2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C36H38N4O2/c1(3-5-11-25-41-29-21-17-27(18-22-29)35-37-31-13-7-8-14-32(31)38-35)2-4-6-12-26-42-30-23-19-28(20-24-30)36-39-33-15-9-10-16-34(33)40-36/h7-10,13-24H,1-6,11-12,25-26H2,(H,37,38)(H,39,40)
InChIKeyQEZFHIKLIWSFLL-UHFFFAOYSA-N
MW558.73 g/mol
LogP9.35
Rot. Bonds15

About 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole

2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole (PubChem CID 56656183) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
PubChem CID56656183
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C36H38N4O2/c1(3-5-11-25-41-29-21-17-27(18-22-29)35-37-31-13-7-8-14-32(31)38-35)2-4-6-12-26-42-30-23-19-28(20-24-30)36-39-33-15-9-10-16-34(33)40-36/h7-10,13-24H,1-6,11-12,25-26H2,(H,37,38)(H,39,40)
InChIKeyQEZFHIKLIWSFLL-UHFFFAOYSA-N
XLogP9.35
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
2-[4-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 168553496
2-[4-[2-(4-phenylmethoxyphenoxy)ethoxy]phenyl]-1H-benzimidazole
CID 168555593
3-[4-(1H-benzimidazol-2-yl)phenoxy]-N,N-diethylpropan-1-amine
CID 19938404
2-(4-phenylmethoxyphenyl)-1H-benzimidazole
CID 159450012
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
2-(4-pyrimidin-2-yloxyphenyl)-1H-benzimidazole
CID 168553556
2-[4-(4-dodecoxyphenyl)-2-fluorophenyl]-1H-benzimidazole
CID 177460870
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole
CID 168554030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole (CID 56656183) is 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(OCCCCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
The InChIKey is QEZFHIKLIWSFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1(3-5-11-25-41-29-21-17-27(18-22-29)35-37-31-13-7-8-14-32(31)38-35)2-4-6-12-26-42-30-23-19-28(20-24-30)36-39-33-15-9-10-16-34(33)40-36/h7-10,13-24H,1-6,11-12,25-26H2,(H,37,38)(H,39,40).
What are the key properties of 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole has a molecular weight of 558.73 g/mol, XLogP of 9.35, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 56656183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).