2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone

C94H78O8 — CID 90907505

IUPAC2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone
SMILESCC(C)(O)C#Cc1cc(C#Cc2ccc(C(c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C#CC(C)(C)O)c4)cc3)(c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C#CC(C)(C)O)c4)cc3)c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C=C=O)c4)cc3)cc2)cc(C#CC(C)(C)O)c1
InChIInChI=1S/C94H78O8/c1-87(2,96)47-39-75-55-71(56-76(63-75)40-48-88(3,4)97)19-15-67-23-31-83(32-24-67)94(86-37-29-70(30-38-86)18-22-74-61-81(45-53-93(13,14)102)66-82(62-74)46-54-95,84-33-25-68(26-34-84)16-20-72-57-77(41-49-89(5,6)98)64-78(58-72)42-50-90(7,8)99)85-35-27-69(28-36-85)17-21-73-59-79(43-51-91(9,10)100)65-80(60-73)44-52-92(11,12)101/h23-38,46,55-66,96-102H,1-14H3
InChIKeyFZRFSBYPOGRLAL-UHFFFAOYSA-N
MW1335.65 g/mol
LogP12.37
Rot. Bonds5

About 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone

2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone (PubChem CID 90907505) has the molecular formula C94H78O8 and a molecular weight of 1335.65 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone.

Molecular Properties

Compound Name2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone
PubChem CID90907505
Molecular FormulaC94H78O8
Molecular Weight1335.65 g/mol
Exact Mass1334.57
IUPAC Name2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone
SMILESCC(C)(O)C#Cc1cc(C#Cc2ccc(C(c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C#CC(C)(C)O)c4)cc3)(c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C#CC(C)(C)O)c4)cc3)c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C=C=O)c4)cc3)cc2)cc(C#CC(C)(C)O)c1
InChIInChI=1S/C94H78O8/c1-87(2,96)47-39-75-55-71(56-76(63-75)40-48-88(3,4)97)19-15-67-23-31-83(32-24-67)94(86-37-29-70(30-38-86)18-22-74-61-81(45-53-93(13,14)102)66-82(62-74)46-54-95,84-33-25-68(26-34-84)16-20-72-57-77(41-49-89(5,6)98)64-78(58-72)42-50-90(7,8)99)85-35-27-69(28-36-85)17-21-73-59-79(43-51-91(9,10)100)65-80(60-73)44-52-92(11,12)101/h23-38,46,55-66,96-102H,1-14H3
InChIKeyFZRFSBYPOGRLAL-UHFFFAOYSA-N
XLogP12.37
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.65
LogP ≤ 512.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone with MolForge

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Related Compounds

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
4-(3-ethynylphenyl)-2-methylbut-3-yn-2-ol;1-iodo-4-[tris(4-iodophenyl)methyl]benzene;2-methyl-4-[3-[2-[4-[tris[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]but-3-yn-2-ol
CID 161393470
1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
CID 177106593
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
1-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2,2-dimethylpropan-1-one
CID 11107572
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
CID 102319621
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
CID 15439638
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
4-(3-hydroxy-3-methylbut-1-ynyl)benzene-1,2-dicarbonitrile
CID 71347287

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone?
The IUPAC name of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone (CID 90907505) is 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone.
What is the SMILES notation for 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone?
The canonical SMILES for 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone is CC(C)(O)C#Cc1cc(C#Cc2ccc(C(c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C#CC(C)(C)O)c4)cc3)(c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C#CC(C)(C)O)c4)cc3)c3ccc(C#Cc4cc(C#CC(C)(C)O)cc(C=C=O)c4)cc3)cc2)cc(C#CC(C)(C)O)c1.
What is the InChIKey of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone?
The InChIKey is FZRFSBYPOGRLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H78O8/c1-87(2,96)47-39-75-55-71(56-76(63-75)40-48-88(3,4)97)19-15-67-23-31-83(32-24-67)94(86-37-29-70(30-38-86)18-22-74-61-81(45-53-93(13,14)102)66-82(62-74)46-54-95,84-33-25-68(26-34-84)16-20-72-57-77(41-49-89(5,6)98)64-78(58-72)42-50-90(7,8)99)85-35-27-69(28-36-85)17-21-73-59-79(43-51-91(9,10)100)65-80(60-73)44-52-92(11,12)101/h23-38,46,55-66,96-102H,1-14H3.
What are the key properties of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone?
2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone has a molecular weight of 1335.65 g/mol, XLogP of 12.37, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-3-methylbut-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]phenyl]ethenone is sourced from PubChem (CID 90907505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).