2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole

C35H36N4O2 — CID 57395358

IUPAC2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
SMILESc1cc(OCCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C35H36N4O2/c1(2-4-10-22-40-28-16-12-14-26(24-28)34-36-30-18-6-7-19-31(30)37-34)3-5-11-23-41-29-17-13-15-27(25-29)35-38-32-20-8-9-21-33(32)39-35/h6-9,12-21,24-25H,1-5,10-11,22-23H2,(H,36,37)(H,38,39)
InChIKeyKLBJYEMFCCIQOK-UHFFFAOYSA-N
MW544.70 g/mol
LogP8.96
Rot. Bonds14

About 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole

2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole (PubChem CID 57395358) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
PubChem CID57395358
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC Name2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole
SMILESc1cc(OCCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C35H36N4O2/c1(2-4-10-22-40-28-16-12-14-26(24-28)34-36-30-18-6-7-19-31(30)37-34)3-5-11-23-41-29-17-13-15-27(25-29)35-38-32-20-8-9-21-33(32)39-35/h6-9,12-21,24-25H,1-5,10-11,22-23H2,(H,36,37)(H,38,39)
InChIKeyKLBJYEMFCCIQOK-UHFFFAOYSA-N
XLogP8.96
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.96
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-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole (CID 57395358) is 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole is c1cc(OCCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
The InChIKey is KLBJYEMFCCIQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1(2-4-10-22-40-28-16-12-14-26(24-28)34-36-30-18-6-7-19-31(30)37-34)3-5-11-23-41-29-17-13-15-27(25-29)35-38-32-20-8-9-21-33(32)39-35/h6-9,12-21,24-25H,1-5,10-11,22-23H2,(H,36,37)(H,38,39).
What are the key properties of 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole?
2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole has a molecular weight of 544.70 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[3-(1H-benzimidazol-2-yl)phenoxy]nonoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 57395358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).