tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate

C90H94O18 — CID 11768457

IUPACtert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
SMILESCOCCOCCOCCOc1cc(C#Cc2cc(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)c(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)cc2OC)c(C#Cc2cc(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)c(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)cc2OC)cc1OCCOCCOCCOC
InChIInChI=1S/C90H94O18/c1-87(2,3)105-83(91)67-29-17-63(18-30-67)25-37-71-57-77(79(97-15)59-73(71)39-27-65-21-33-69(34-22-65)85(93)107-89(7,8)9)43-41-75-61-81(103-55-53-101-51-49-99-47-45-95-13)82(104-56-54-102-52-50-100-48-46-96-14)62-76(75)42-44-78-58-72(38-26-64-19-31-68(32-20-64)84(92)106-88(4,5)6)74(60-80(78)98-16)40-28-66-23-35-70(36-24-66)86(94)108-90(10,11)12/h17-24,29-36,57-62H,45-56H2,1-16H3
InChIKeyPQZNSBSDQFOXEJ-UHFFFAOYSA-N
MW1463.72 g/mol
LogP14.04
Rot. Bonds26

About tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate

tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate (PubChem CID 11768457) has the molecular formula C90H94O18 and a molecular weight of 1463.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
PubChem CID11768457
Molecular FormulaC90H94O18
Molecular Weight1463.72 g/mol
Exact Mass1462.64
IUPAC Nametert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate
SMILESCOCCOCCOCCOc1cc(C#Cc2cc(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)c(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)cc2OC)c(C#Cc2cc(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)c(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)cc2OC)cc1OCCOCCOCCOC
InChIInChI=1S/C90H94O18/c1-87(2,3)105-83(91)67-29-17-63(18-30-67)25-37-71-57-77(79(97-15)59-73(71)39-27-65-21-33-69(34-22-65)85(93)107-89(7,8)9)43-41-75-61-81(103-55-53-101-51-49-99-47-45-95-13)82(104-56-54-102-52-50-100-48-46-96-14)62-76(75)42-44-78-58-72(38-26-64-19-31-68(32-20-64)84(92)106-88(4,5)6)74(60-80(78)98-16)40-28-66-23-35-70(36-24-66)86(94)108-90(10,11)12/h17-24,29-36,57-62H,45-56H2,1-16H3
InChIKeyPQZNSBSDQFOXEJ-UHFFFAOYSA-N
XLogP14.04
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.72
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate (CID 11768457) is tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate is COCCOCCOCCOc1cc(C#Cc2cc(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)c(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)cc2OC)c(C#Cc2cc(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)c(C#Cc3ccc(C(=O)OC(C)(C)C)cc3)cc2OC)cc1OCCOCCOCCOC.
What is the InChIKey of tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is PQZNSBSDQFOXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H94O18/c1-87(2,3)105-83(91)67-29-17-63(18-30-67)25-37-71-57-77(79(97-15)59-73(71)39-27-65-21-33-69(34-22-65)85(93)107-89(7,8)9)43-41-75-61-81(103-55-53-101-51-49-99-47-45-95-13)82(104-56-54-102-52-50-100-48-46-96-14)62-76(75)42-44-78-58-72(38-26-64-19-31-68(32-20-64)84(92)106-88(4,5)6)74(60-80(78)98-16)40-28-66-23-35-70(36-24-66)86(94)108-90(10,11)12/h17-24,29-36,57-62H,45-56H2,1-16H3.
What are the key properties of tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate?
tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 1463.72 g/mol, XLogP of 14.04, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-methoxy-5-[2-[2-[2-[2-methoxy-4,5-bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]-4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 11768457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).