[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate

C66H82N2O8S — CID 101215506

IUPAC[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3sc(-c4ccc(OC(=O)c5ccc(OCCCCCCCC)c(OCCCCCCCC)c5)cc4)c(C#N)c3C#N)cc2)cc1OCCCCCCCC
InChIInChI=1S/C66H82N2O8S/c1-5-9-13-17-21-25-43-71-59-40-34-53(47-61(59)73-45-27-23-19-15-11-7-3)65(69)75-55-36-29-51(30-37-55)31-42-63-57(49-67)58(50-68)64(77-63)52-32-38-56(39-33-52)76-66(70)54-35-41-60(72-44-26-22-18-14-10-6-2)62(48-54)74-46-28-24-20-16-12-8-4/h29-30,32-41,47-48H,5-28,43-46H2,1-4H3
InChIKeyOELCAGLDQYTREL-UHFFFAOYSA-N
MW1063.45 g/mol
LogP17.95
Rot. Bonds37

About [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate

[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate (PubChem CID 101215506) has the molecular formula C66H82N2O8S and a molecular weight of 1063.45 g/mol. Its IUPAC name is [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate.

Molecular Properties

Compound Name[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate
PubChem CID101215506
Molecular FormulaC66H82N2O8S
Molecular Weight1063.45 g/mol
Exact Mass1062.58
IUPAC Name[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3sc(-c4ccc(OC(=O)c5ccc(OCCCCCCCC)c(OCCCCCCCC)c5)cc4)c(C#N)c3C#N)cc2)cc1OCCCCCCCC
InChIInChI=1S/C66H82N2O8S/c1-5-9-13-17-21-25-43-71-59-40-34-53(47-61(59)73-45-27-23-19-15-11-7-3)65(69)75-55-36-29-51(30-37-55)31-42-63-57(49-67)58(50-68)64(77-63)52-32-38-56(39-33-52)76-66(70)54-35-41-60(72-44-26-22-18-14-10-6-2)62(48-54)74-46-28-24-20-16-12-8-4/h29-30,32-41,47-48H,5-28,43-46H2,1-4H3
InChIKeyOELCAGLDQYTREL-UHFFFAOYSA-N
XLogP17.95
TPSA137.10 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.45
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile
CID 101215510
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
(2,3-dicyano-4-pentoxyphenyl) 4-pentoxybenzoate
CID 3381345
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate?
The IUPAC name of [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate (CID 101215506) is [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate.
What is the SMILES notation for [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate?
The canonical SMILES for [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3sc(-c4ccc(OC(=O)c5ccc(OCCCCCCCC)c(OCCCCCCCC)c5)cc4)c(C#N)c3C#N)cc2)cc1OCCCCCCCC.
What is the InChIKey of [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate?
The InChIKey is OELCAGLDQYTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82N2O8S/c1-5-9-13-17-21-25-43-71-59-40-34-53(47-61(59)73-45-27-23-19-15-11-7-3)65(69)75-55-36-29-51(30-37-55)31-42-63-57(49-67)58(50-68)64(77-63)52-32-38-56(39-33-52)76-66(70)54-35-41-60(72-44-26-22-18-14-10-6-2)62(48-54)74-46-28-24-20-16-12-8-4/h29-30,32-41,47-48H,5-28,43-46H2,1-4H3.
What are the key properties of [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate?
[4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate has a molecular weight of 1063.45 g/mol, XLogP of 17.95, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,4-dicyano-5-[4-(3,4-dioctoxybenzoyl)oxyphenyl]thiophen-2-yl]ethynyl]phenyl] 3,4-dioctoxybenzoate is sourced from PubChem (CID 101215506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).