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

C112H154N4O20 — CID 132533315

IUPACdihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis[(2-hexoxyacetyl)amino]phenyl]ethynyl]benzene-1,4-dicarboxylate
SMILESCCCCCCOCC(=O)Nc1cc(C#Cc2cc(C(=O)OCCCCCC)c(C#Cc3cc(NC(=O)COCCCCCC)c(C#Cc4cc(C(=O)OCCCCCC)ccc4C(=O)OCCCCCC)cc3NC(=O)COCCCCCC)cc2C(=O)OCCCCCC)c(NC(=O)COCCCCCC)cc1C#Cc1cc(C(=O)OCCCCCC)ccc1C(=O)OCCCCCC
InChIInChI=1S/C112H154N4O20/c1-11-21-31-41-63-127-81-103(117)113-99-79-91(101(115-105(119)83-129-65-43-33-23-13-3)77-89(99)55-51-85-73-93(107(121)131-67-45-35-25-15-5)59-61-95(85)109(123)133-69-47-37-27-17-7)57-53-87-75-98(112(126)136-72-50-40-30-20-10)88(76-97(87)111(125)135-71-49-39-29-19-9)54-58-92-80-100(114-104(118)82-128-64-42-32-22-12-2)90(78-102(92)116-106(120)84-130-66-44-34-24-14-4)56-52-86-74-94(108(122)132-68-46-36-26-16-6)60-62-96(86)110(124)134-70-48-38-28-18-8/h59-62,73-80H,11-50,63-72,81-84H2,1-10H3,(H,113,117)(H,114,118)(H,115,119)(H,116,120)
InChIKeyNYVLZTKDFWZKNA-UHFFFAOYSA-N
MW1876.47 g/mol
LogP23.85
Rot. Bonds68

About 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

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 (PubChem CID 132533315) has the molecular formula C112H154N4O20 and a molecular weight of 1876.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis[(2-hexoxyacetyl)amino]phenyl]ethynyl]benzene-1,4-dicarboxylate
PubChem CID132533315
Molecular FormulaC112H154N4O20
Molecular Weight1876.47 g/mol
Exact Mass1875.12
IUPAC Namedihexyl 2,5-bis[2-[4-[2-[2,5-bis(hexoxycarbonyl)phenyl]ethynyl]-2,5-bis[(2-hexoxyacetyl)amino]phenyl]ethynyl]benzene-1,4-dicarboxylate
SMILESCCCCCCOCC(=O)Nc1cc(C#Cc2cc(C(=O)OCCCCCC)c(C#Cc3cc(NC(=O)COCCCCCC)c(C#Cc4cc(C(=O)OCCCCCC)ccc4C(=O)OCCCCCC)cc3NC(=O)COCCCCCC)cc2C(=O)OCCCCCC)c(NC(=O)COCCCCCC)cc1C#Cc1cc(C(=O)OCCCCCC)ccc1C(=O)OCCCCCC
InChIInChI=1S/C112H154N4O20/c1-11-21-31-41-63-127-81-103(117)113-99-79-91(101(115-105(119)83-129-65-43-33-23-13-3)77-89(99)55-51-85-73-93(107(121)131-67-45-35-25-15-5)59-61-95(85)109(123)133-69-47-37-27-17-7)57-53-87-75-98(112(126)136-72-50-40-30-20-10)88(76-97(87)111(125)135-71-49-39-29-19-9)54-58-92-80-100(114-104(118)82-128-64-42-32-22-12-2)90(78-102(92)116-106(120)84-130-66-44-34-24-14-4)56-52-86-74-94(108(122)132-68-46-36-26-16-6)60-62-96(86)110(124)134-70-48-38-28-18-8/h59-62,73-80H,11-50,63-72,81-84H2,1-10H3,(H,113,117)(H,114,118)(H,115,119)(H,116,120)
InChIKeyNYVLZTKDFWZKNA-UHFFFAOYSA-N
XLogP23.85
TPSA311.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds68
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.47
LogP ≤ 523.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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 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 with MolForge

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Related Compounds

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
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
4-decoxycarbonylphthalic acid
CID 22757980
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223

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[(2-hexoxyacetyl)amino]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[(2-hexoxyacetyl)amino]phenyl]ethynyl]benzene-1,4-dicarboxylate (CID 132533315) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOCC(=O)Nc1cc(C#Cc2cc(C(=O)OCCCCCC)c(C#Cc3cc(NC(=O)COCCCCCC)c(C#Cc4cc(C(=O)OCCCCCC)ccc4C(=O)OCCCCCC)cc3NC(=O)COCCCCCC)cc2C(=O)OCCCCCC)c(NC(=O)COCCCCCC)cc1C#Cc1cc(C(=O)OCCCCCC)ccc1C(=O)OCCCCCC.
What is the InChIKey of 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?
The InChIKey is NYVLZTKDFWZKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H154N4O20/c1-11-21-31-41-63-127-81-103(117)113-99-79-91(101(115-105(119)83-129-65-43-33-23-13-3)77-89(99)55-51-85-73-93(107(121)131-67-45-35-25-15-5)59-61-95(85)109(123)133-69-47-37-27-17-7)57-53-87-75-98(112(126)136-72-50-40-30-20-10)88(76-97(87)111(125)135-71-49-39-29-19-9)54-58-92-80-100(114-104(118)82-128-64-42-32-22-12-2)90(78-102(92)116-106(120)84-130-66-44-34-24-14-4)56-52-86-74-94(108(122)132-68-46-36-26-16-6)60-62-96(86)110(124)134-70-48-38-28-18-8/h59-62,73-80H,11-50,63-72,81-84H2,1-10H3,(H,113,117)(H,114,118)(H,115,119)(H,116,120).
What are the key properties of 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?
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 has a molecular weight of 1876.47 g/mol, XLogP of 23.85, 68 rotatable bonds, 4 hydrogen bond donors, and 20 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[(2-hexoxyacetyl)amino]phenyl]ethynyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 132533315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).