[4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate

C63H61N5O10 — CID 101162740

IUPAC[4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)nc(-c3cccc(-c5nc6cc(OC(=O)c7ccc(OC(=O)c8ccc(OCCCCCC)cc8)cc7)ccc6n5CC)n3)n4CC)cc2)cc1
InChIInChI=1S/C63H61N5O10/c1-5-9-11-13-38-73-46-26-18-42(19-27-46)60(69)75-48-30-22-44(23-31-48)62(71)77-50-34-36-56-54(40-50)65-58(67(56)7-3)52-16-15-17-53(64-52)59-66-55-41-51(35-37-57(55)68(59)8-4)78-63(72)45-24-32-49(33-25-45)76-61(70)43-20-28-47(29-21-43)74-39-14-12-10-6-2/h15-37,40-41H,5-14,38-39H2,1-4H3
InChIKeyRPVSZJVTGYOESQ-UHFFFAOYSA-N
MW1048.21 g/mol
LogP13.95
Rot. Bonds24

About [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate

[4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate (PubChem CID 101162740) has the molecular formula C63H61N5O10 and a molecular weight of 1048.21 g/mol. Its IUPAC name is [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate
PubChem CID101162740
Molecular FormulaC63H61N5O10
Molecular Weight1048.21 g/mol
Exact Mass1047.44
IUPAC Name[4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)nc(-c3cccc(-c5nc6cc(OC(=O)c7ccc(OC(=O)c8ccc(OCCCCCC)cc8)cc7)ccc6n5CC)n3)n4CC)cc2)cc1
InChIInChI=1S/C63H61N5O10/c1-5-9-11-13-38-73-46-26-18-42(19-27-46)60(69)75-48-30-22-44(23-31-48)62(71)77-50-34-36-56-54(40-50)65-58(67(56)7-3)52-16-15-17-53(64-52)59-66-55-41-51(35-37-57(55)68(59)8-4)78-63(72)45-24-32-49(33-25-45)76-61(70)43-20-28-47(29-21-43)74-39-14-12-10-6-2/h15-37,40-41H,5-14,38-39H2,1-4H3
InChIKeyRPVSZJVTGYOESQ-UHFFFAOYSA-N
XLogP13.95
TPSA172.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.21
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate?
The IUPAC name of [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate (CID 101162740) is [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4c(c3)nc(-c3cccc(-c5nc6cc(OC(=O)c7ccc(OC(=O)c8ccc(OCCCCCC)cc8)cc7)ccc6n5CC)n3)n4CC)cc2)cc1.
What is the InChIKey of [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate?
The InChIKey is RPVSZJVTGYOESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61N5O10/c1-5-9-11-13-38-73-46-26-18-42(19-27-46)60(69)75-48-30-22-44(23-31-48)62(71)77-50-34-36-56-54(40-50)65-58(67(56)7-3)52-16-15-17-53(64-52)59-66-55-41-51(35-37-57(55)68(59)8-4)78-63(72)45-24-32-49(33-25-45)76-61(70)43-20-28-47(29-21-43)74-39-14-12-10-6-2/h15-37,40-41H,5-14,38-39H2,1-4H3.
What are the key properties of [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate?
[4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate has a molecular weight of 1048.21 g/mol, XLogP of 13.95, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-ethyl-2-[6-[1-ethyl-5-[4-(4-hexoxybenzoyl)oxybenzoyl]oxybenzimidazol-2-yl]-2-pyridinyl]benzimidazol-5-yl]oxycarbonylphenyl] 4-hexoxybenzoate is sourced from PubChem (CID 101162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).