2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole

C33H32N4O2 — CID 25255577

IUPAC2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C33H32N4O2/c1(2-8-22-38-26-18-14-24(15-19-26)32-34-28-10-4-5-11-29(28)35-32)3-9-23-39-27-20-16-25(17-21-27)33-36-30-12-6-7-13-31(30)37-33/h4-7,10-21H,1-3,8-9,22-23H2,(H,34,35)(H,36,37)
InChIKeyRJXJRMQSVRRNFU-UHFFFAOYSA-N
MW516.65 g/mol
LogP8.18
Rot. Bonds12

About 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole

2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole (PubChem CID 25255577) has the molecular formula C33H32N4O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole
PubChem CID25255577
Molecular FormulaC33H32N4O2
Molecular Weight516.65 g/mol
Exact Mass516.25
IUPAC Name2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(OCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1
InChIInChI=1S/C33H32N4O2/c1(2-8-22-38-26-18-14-24(15-19-26)32-34-28-10-4-5-11-29(28)35-32)3-9-23-39-27-20-16-25(17-21-27)33-36-30-12-6-7-13-31(30)37-33/h4-7,10-21H,1-3,8-9,22-23H2,(H,34,35)(H,36,37)
InChIKeyRJXJRMQSVRRNFU-UHFFFAOYSA-N
XLogP8.18
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 58.18
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-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole (CID 25255577) is 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(OCCCCCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole?
The InChIKey is RJXJRMQSVRRNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2/c1(2-8-22-38-26-18-14-24(15-19-26)32-34-28-10-4-5-11-29(28)35-32)3-9-23-39-27-20-16-25(17-21-27)33-36-30-12-6-7-13-31(30)37-33/h4-7,10-21H,1-3,8-9,22-23H2,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole?
2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole has a molecular weight of 516.65 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-(1H-benzimidazol-2-yl)phenoxy]heptoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 25255577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).