dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate

C104H138N4O16 — CID 102396657

IUPACdihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C#Cc2cc(NC(=O)CCCCC)c(C#Cc3cc(C(=O)OCCCCCC)c(C#Cc4cc(NC(=O)CCCCC)c(C#Cc5cc(C(=O)OCCCCCC)ccc5C(=O)OCCCCCC)cc4NC(=O)CCCCC)cc3C(=O)OCCCCCC)cc2NC(=O)CCCCC)c1
InChIInChI=1S/C104H138N4O16/c1-11-21-31-41-63-119-99(113)85-59-61-87(101(115)121-65-43-33-23-13-3)77(69-85)51-55-81-73-93(107-97(111)49-39-29-19-9)83(75-91(81)105-95(109)47-37-27-17-7)57-53-79-71-90(104(118)124-68-46-36-26-16-6)80(72-89(79)103(117)123-67-45-35-25-15-5)54-58-84-76-92(106-96(110)48-38-28-18-8)82(74-94(84)108-98(112)50-40-30-20-10)56-52-78-70-86(100(114)120-64-42-32-22-12-2)60-62-88(78)102(116)122-66-44-34-24-14-4/h59-62,69-76H,11-50,63-68H2,1-10H3,(H,105,109)(H,106,110)(H,107,111)(H,108,112)
InChIKeyUEPOUJRDMRDAPJ-UHFFFAOYSA-N
MW1700.26 g/mol
LogP23.78
Rot. Bonds56

About dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate

dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate (PubChem CID 102396657) has the molecular formula C104H138N4O16 and a molecular weight of 1700.26 g/mol. Its IUPAC name is dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate
PubChem CID102396657
Molecular FormulaC104H138N4O16
Molecular Weight1700.26 g/mol
Exact Mass1699.01
IUPAC Namedihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C#Cc2cc(NC(=O)CCCCC)c(C#Cc3cc(C(=O)OCCCCCC)c(C#Cc4cc(NC(=O)CCCCC)c(C#Cc5cc(C(=O)OCCCCCC)ccc5C(=O)OCCCCCC)cc4NC(=O)CCCCC)cc3C(=O)OCCCCCC)cc2NC(=O)CCCCC)c1
InChIInChI=1S/C104H138N4O16/c1-11-21-31-41-63-119-99(113)85-59-61-87(101(115)121-65-43-33-23-13-3)77(69-85)51-55-81-73-93(107-97(111)49-39-29-19-9)83(75-91(81)105-95(109)47-37-27-17-7)57-53-79-71-90(104(118)124-68-46-36-26-16-6)80(72-89(79)103(117)123-67-45-35-25-15-5)54-58-84-76-92(106-96(110)48-38-28-18-8)82(74-94(84)108-98(112)50-40-30-20-10)56-52-78-70-86(100(114)120-64-42-32-22-12-2)60-62-88(78)102(116)122-66-44-34-24-14-4/h59-62,69-76H,11-50,63-68H2,1-10H3,(H,105,109)(H,106,110)(H,107,111)(H,108,112)
InChIKeyUEPOUJRDMRDAPJ-UHFFFAOYSA-N
XLogP23.78
TPSA274.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.26
LogP ≤ 523.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis[(2-hexoxyacetyl)amino]phenyl]ethynyl]benzene-1,4-dicarboxylate
CID 132533315
octyl 3,5-bis(hexadecanoylamino)-4-methylbenzoate
CID 101140780
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
butyl 4-(decanoylamino)benzoate
CID 3404776
4-decoxycarbonylphthalic acid
CID 22757980
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346

Frequently Asked Questions

What is the IUPAC name of dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate?
The IUPAC name of dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate (CID 102396657) is dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C#Cc2cc(NC(=O)CCCCC)c(C#Cc3cc(C(=O)OCCCCCC)c(C#Cc4cc(NC(=O)CCCCC)c(C#Cc5cc(C(=O)OCCCCCC)ccc5C(=O)OCCCCCC)cc4NC(=O)CCCCC)cc3C(=O)OCCCCCC)cc2NC(=O)CCCCC)c1.
What is the InChIKey of dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate?
The InChIKey is UEPOUJRDMRDAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H138N4O16/c1-11-21-31-41-63-119-99(113)85-59-61-87(101(115)121-65-43-33-23-13-3)77(69-85)51-55-81-73-93(107-97(111)49-39-29-19-9)83(75-91(81)105-95(109)47-37-27-17-7)57-53-79-71-90(104(118)124-68-46-36-26-16-6)80(72-89(79)103(117)123-67-45-35-25-15-5)54-58-84-76-92(106-96(110)48-38-28-18-8)82(74-94(84)108-98(112)50-40-30-20-10)56-52-78-70-86(100(114)120-64-42-32-22-12-2)60-62-88(78)102(116)122-66-44-34-24-14-4/h59-62,69-76H,11-50,63-68H2,1-10H3,(H,105,109)(H,106,110)(H,107,111)(H,108,112).
What are the key properties of dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate?
dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate has a molecular weight of 1700.26 g/mol, XLogP of 23.78, 56 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis(hexanoylamino)phenyl]ethynyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 102396657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).