2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole

C36H38N4O2 — CID 57400577

IUPAC2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
SMILESc1cc(OCCCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C36H38N4O2/c1(3-5-11-23-41-29-17-13-15-27(25-29)35-37-31-19-7-8-20-32(31)38-35)2-4-6-12-24-42-30-18-14-16-28(26-30)36-39-33-21-9-10-22-34(33)40-36/h7-10,13-22,25-26H,1-6,11-12,23-24H2,(H,37,38)(H,39,40)
InChIKeyDYLHVROOYZXDMN-UHFFFAOYSA-N
MW558.73 g/mol
LogP9.35
Rot. Bonds15

About 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole

2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole (PubChem CID 57400577) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
PubChem CID57400577
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
SMILESc1cc(OCCCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C36H38N4O2/c1(3-5-11-23-41-29-17-13-15-27(25-29)35-37-31-19-7-8-20-32(31)38-35)2-4-6-12-24-42-30-18-14-16-28(26-30)36-39-33-21-9-10-22-34(33)40-36/h7-10,13-22,25-26H,1-6,11-12,23-24H2,(H,37,38)(H,39,40)
InChIKeyDYLHVROOYZXDMN-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole (CID 57400577) is 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole is c1cc(OCCCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
The InChIKey is DYLHVROOYZXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1(3-5-11-23-41-29-17-13-15-27(25-29)35-37-31-19-7-8-20-32(31)38-35)2-4-6-12-24-42-30-18-14-16-28(26-30)36-39-33-21-9-10-22-34(33)40-36/h7-10,13-22,25-26H,1-6,11-12,23-24H2,(H,37,38)(H,39,40).
What are the key properties of 2-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole?
2-[3-[10-[3-(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-[3-[10-[3-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 57400577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).