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

C115H88I4O5 — CID 161393470

IUPAC4-(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
SMILESC#Cc1cccc(C#CC(C)(C)O)c1.CC(C)(O)C#Cc1cccc(C#Cc2ccc(C(c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)(c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)cc2)c1.Ic1ccc(C(c2ccc(I)cc2)(c2ccc(I)cc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C77H60O4.C25H16I4.C13H12O/c1-73(2,78)49-45-65-17-9-13-61(53-65)25-21-57-29-37-69(38-30-57)77(70-39-31-58(32-40-70)22-26-62-14-10-18-66(54-62)46-50-74(3,4)79,71-41-33-59(34-42-71)23-27-63-15-11-19-67(55-63)47-51-75(5,6)80)72-43-35-60(36-44-72)24-28-64-16-12-20-68(56-64)48-52-76(7,8)81;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20;1-4-11-6-5-7-12(10-11)8-9-13(2,3)14/h9-20,29-44,53-56,78-81H,1-8H3;1-16H;1,5-7,10,14H,2-3H3
InChIKeyVTHGKOKLALIROX-UHFFFAOYSA-N
MW2057.58 g/mol
LogP22.44
Rot. Bonds8

About 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

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 (PubChem CID 161393470) has the molecular formula C115H88I4O5 and a molecular weight of 2057.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID161393470
Molecular FormulaC115H88I4O5
Molecular Weight2057.58 g/mol
Exact Mass2056.28
IUPAC Name4-(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
SMILESC#Cc1cccc(C#CC(C)(C)O)c1.CC(C)(O)C#Cc1cccc(C#Cc2ccc(C(c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)(c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)cc2)c1.Ic1ccc(C(c2ccc(I)cc2)(c2ccc(I)cc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C77H60O4.C25H16I4.C13H12O/c1-73(2,78)49-45-65-17-9-13-61(53-65)25-21-57-29-37-69(38-30-57)77(70-39-31-58(32-40-70)22-26-62-14-10-18-66(54-62)46-50-74(3,4)79,71-41-33-59(34-42-71)23-27-63-15-11-19-67(55-63)47-51-75(5,6)80)72-43-35-60(36-44-72)24-28-64-16-12-20-68(56-64)48-52-76(7,8)81;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20;1-4-11-6-5-7-12(10-11)8-9-13(2,3)14/h9-20,29-44,53-56,78-81H,1-8H3;1-16H;1,5-7,10,14H,2-3H3
InChIKeyVTHGKOKLALIROX-UHFFFAOYSA-N
XLogP22.44
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002057.58
LogP ≤ 522.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
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
2-methyl-4-(3-methylsulfanylphenyl)but-3-yn-2-ol
CID 14637728
3-ethynylpyridine;2-methyl-4-pyridin-3-ylbut-3-yn-2-ol
CID 161001235
1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
CID 101447775
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
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
4-[3-ethynyl-5-[2-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 10581510
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
CID 169352796
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 59227630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc(C#CC(C)(C)O)c1.CC(C)(O)C#Cc1cccc(C#Cc2ccc(C(c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)(c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)c3ccc(C#Cc4cccc(C#CC(C)(C)O)c4)cc3)cc2)c1.Ic1ccc(C(c2ccc(I)cc2)(c2ccc(I)cc2)c2ccc(I)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is VTHGKOKLALIROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60O4.C25H16I4.C13H12O/c1-73(2,78)49-45-65-17-9-13-61(53-65)25-21-57-29-37-69(38-30-57)77(70-39-31-58(32-40-70)22-26-62-14-10-18-66(54-62)46-50-74(3,4)79,71-41-33-59(34-42-71)23-27-63-15-11-19-67(55-63)47-51-75(5,6)80)72-43-35-60(36-44-72)24-28-64-16-12-20-68(56-64)48-52-76(7,8)81;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20;1-4-11-6-5-7-12(10-11)8-9-13(2,3)14/h9-20,29-44,53-56,78-81H,1-8H3;1-16H;1,5-7,10,14H,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 2057.58 g/mol, XLogP of 22.44, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161393470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).