20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

C107H122O9 — CID 11412314

IUPAC20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
SMILESCOc1cc(C#Cc2cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2OC)c(C#Cc2cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2OC)cc1C#Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C107H122O9/c1-100(2,3)87-54-74(55-88(69-87)101(4,5)6)29-34-78-63-85(97(109-26)66-81(78)36-31-76-58-91(104(13,14)15)71-92(59-76)105(16,17)18)41-39-80-65-84(38-28-73-33-43-95-99(62-73)116-53-51-114-49-47-112-45-44-111-46-48-113-50-52-115-95)96(108-25)68-83(80)40-42-86-64-79(35-30-75-56-89(102(7,8)9)70-90(57-75)103(10,11)12)82(67-98(86)110-27)37-32-77-60-93(106(19,20)21)72-94(61-77)107(22,23)24/h33,43,54-72H,44-53H2,1-27H3
InChIKeyNMEXKDOIFSEQFU-UHFFFAOYSA-N
MW1552.14 g/mol
LogP21.73
Rot. Bonds3

About 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene

20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene (PubChem CID 11412314) has the molecular formula C107H122O9 and a molecular weight of 1552.14 g/mol. Its IUPAC name is 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.

Molecular Properties

Compound Name20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
PubChem CID11412314
Molecular FormulaC107H122O9
Molecular Weight1552.14 g/mol
Exact Mass1550.91
IUPAC Name20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
SMILESCOc1cc(C#Cc2cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2OC)c(C#Cc2cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2OC)cc1C#Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C107H122O9/c1-100(2,3)87-54-74(55-88(69-87)101(4,5)6)29-34-78-63-85(97(109-26)66-81(78)36-31-76-58-91(104(13,14)15)71-92(59-76)105(16,17)18)41-39-80-65-84(38-28-73-33-43-95-99(62-73)116-53-51-114-49-47-112-45-44-111-46-48-113-50-52-115-95)96(108-25)68-83(80)40-42-86-64-79(35-30-75-56-89(102(7,8)9)70-90(57-75)103(10,11)12)82(67-98(86)110-27)37-32-77-60-93(106(19,20)21)72-94(61-77)107(22,23)24/h33,43,54-72H,44-53H2,1-27H3
InChIKeyNMEXKDOIFSEQFU-UHFFFAOYSA-N
XLogP21.73
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001552.14
LogP ≤ 521.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene with MolForge

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Related Compounds

5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
CID 101207272
trimethyl-[2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethynyl]silane
CID 15831450
4-[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2,6-dipyridin-2-ylpyridine
CID 11434253
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765

Frequently Asked Questions

What is the IUPAC name of 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The IUPAC name of 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene (CID 11412314) is 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene.
What is the SMILES notation for 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The canonical SMILES for 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene is COc1cc(C#Cc2cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2OC)c(C#Cc2cc(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(C#Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2OC)cc1C#Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
The InChIKey is NMEXKDOIFSEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H122O9/c1-100(2,3)87-54-74(55-88(69-87)101(4,5)6)29-34-78-63-85(97(109-26)66-81(78)36-31-76-58-91(104(13,14)15)71-92(59-76)105(16,17)18)41-39-80-65-84(38-28-73-33-43-95-99(62-73)116-53-51-114-49-47-112-45-44-111-46-48-113-50-52-115-95)96(108-25)68-83(80)40-42-86-64-79(35-30-75-56-89(102(7,8)9)70-90(57-75)103(10,11)12)82(67-98(86)110-27)37-32-77-60-93(106(19,20)21)72-94(61-77)107(22,23)24/h33,43,54-72H,44-53H2,1-27H3.
What are the key properties of 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene?
20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene has a molecular weight of 1552.14 g/mol, XLogP of 21.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene is sourced from PubChem (CID 11412314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).