2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole

C34H34N4O2 — CID 57395357

IUPAC2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole
SMILESc1cc(OCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C34H34N4O2/c1(3-9-21-39-27-15-11-13-25(23-27)33-35-29-17-5-6-18-30(29)36-33)2-4-10-22-40-28-16-12-14-26(24-28)34-37-31-19-7-8-20-32(31)38-34/h5-8,11-20,23-24H,1-4,9-10,21-22H2,(H,35,36)(H,37,38)
InChIKeyRNEMWVCHELWXHB-UHFFFAOYSA-N
MW530.67 g/mol
LogP8.57
Rot. Bonds13

About 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole

2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole (PubChem CID 57395357) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole
PubChem CID57395357
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole
SMILESc1cc(OCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C34H34N4O2/c1(3-9-21-39-27-15-11-13-25(23-27)33-35-29-17-5-6-18-30(29)36-33)2-4-10-22-40-28-16-12-14-26(24-28)34-37-31-19-7-8-20-32(31)38-34/h5-8,11-20,23-24H,1-4,9-10,21-22H2,(H,35,36)(H,37,38)
InChIKeyRNEMWVCHELWXHB-UHFFFAOYSA-N
XLogP8.57
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.57
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-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole (CID 57395357) is 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole is c1cc(OCCCCCCCCOc2cccc(-c3nc4ccccc4[nH]3)c2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole?
The InChIKey is RNEMWVCHELWXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1(3-9-21-39-27-15-11-13-25(23-27)33-35-29-17-5-6-18-30(29)36-33)2-4-10-22-40-28-16-12-14-26(24-28)34-37-31-19-7-8-20-32(31)38-34/h5-8,11-20,23-24H,1-4,9-10,21-22H2,(H,35,36)(H,37,38).
What are the key properties of 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole?
2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole has a molecular weight of 530.67 g/mol, XLogP of 8.57, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[3-(1H-benzimidazol-2-yl)phenoxy]octoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 57395357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).