2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole

C31H28N4O2 — CID 25010379

IUPAC2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C31H28N4O2/c1(6-20-36-24-16-12-22(13-17-24)30-32-26-8-2-3-9-27(26)33-30)7-21-37-25-18-14-23(15-19-25)31-34-28-10-4-5-11-29(28)35-31/h2-5,8-19H,1,6-7,20-21H2,(H,32,33)(H,34,35)
InChIKeyFVYHAXWUPTYOAP-UHFFFAOYSA-N
MW488.59 g/mol
LogP7.40
Rot. Bonds10

About 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole

2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole (PubChem CID 25010379) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
PubChem CID25010379
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C31H28N4O2/c1(6-20-36-24-16-12-22(13-17-24)30-32-26-8-2-3-9-27(26)33-30)7-21-37-25-18-14-23(15-19-25)31-34-28-10-4-5-11-29(28)35-31/h2-5,8-19H,1,6-7,20-21H2,(H,32,33)(H,34,35)
InChIKeyFVYHAXWUPTYOAP-UHFFFAOYSA-N
XLogP7.40
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 57.40
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-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole (CID 25010379) is 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
The InChIKey is FVYHAXWUPTYOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1(6-20-36-24-16-12-22(13-17-24)30-32-26-8-2-3-9-27(26)33-30)7-21-37-25-18-14-23(15-19-25)31-34-28-10-4-5-11-29(28)35-31/h2-5,8-19H,1,6-7,20-21H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole?
2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole has a molecular weight of 488.59 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 25010379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).