1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone

C55H55N5O9 — CID 89397796

IUPAC1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone
SMILESCOc1ccc(C(OCCOCCOCCOc2ccc(-c3nc4cc(-c5nc6cc(N7CCOCC7)ccc6n5C(C)=O)ccc4n3C(C)=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H55N5O9/c1-38(61)59-51-24-12-41(54-57-50-37-45(58-26-28-65-29-27-58)17-25-52(50)60(54)39(2)62)36-49(51)56-53(59)40-10-18-48(19-11-40)68-34-32-66-30-31-67-33-35-69-55(42-8-6-5-7-9-42,43-13-20-46(63-3)21-14-43)44-15-22-47(64-4)23-16-44/h5-25,36-37H,26-35H2,1-4H3
InChIKeyBESFSNGPRJMELZ-UHFFFAOYSA-N
MW930.07 g/mol
LogP9.31
Rot. Bonds19

About 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone

1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone (PubChem CID 89397796) has the molecular formula C55H55N5O9 and a molecular weight of 930.07 g/mol. Its IUPAC name is 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone
PubChem CID89397796
Molecular FormulaC55H55N5O9
Molecular Weight930.07 g/mol
Exact Mass929.40
IUPAC Name1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone
SMILESCOc1ccc(C(OCCOCCOCCOc2ccc(-c3nc4cc(-c5nc6cc(N7CCOCC7)ccc6n5C(C)=O)ccc4n3C(C)=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C55H55N5O9/c1-38(61)59-51-24-12-41(54-57-50-37-45(58-26-28-65-29-27-58)17-25-52(50)60(54)39(2)62)36-49(51)56-53(59)40-10-18-48(19-11-40)68-34-32-66-30-31-67-33-35-69-55(42-8-6-5-7-9-42,43-13-20-46(63-3)21-14-43)44-15-22-47(64-4)23-16-44/h5-25,36-37H,26-35H2,1-4H3
InChIKeyBESFSNGPRJMELZ-UHFFFAOYSA-N
XLogP9.31
TPSA137.63 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.07
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone (CID 89397796) is 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone is COc1ccc(C(OCCOCCOCCOc2ccc(-c3nc4cc(-c5nc6cc(N7CCOCC7)ccc6n5C(C)=O)ccc4n3C(C)=O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone?
The InChIKey is BESFSNGPRJMELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N5O9/c1-38(61)59-51-24-12-41(54-57-50-37-45(58-26-28-65-29-27-58)17-25-52(50)60(54)39(2)62)36-49(51)56-53(59)40-10-18-48(19-11-40)68-34-32-66-30-31-67-33-35-69-55(42-8-6-5-7-9-42,43-13-20-46(63-3)21-14-43)44-15-22-47(64-4)23-16-44/h5-25,36-37H,26-35H2,1-4H3.
What are the key properties of 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone?
1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone has a molecular weight of 930.07 g/mol, XLogP of 9.31, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-acetyl-5-morpholin-4-ylbenzimidazol-2-yl)-2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]benzimidazol-1-yl]ethanone is sourced from PubChem (CID 89397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).