1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane

C122H84Si — CID 158134205

IUPAC1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
SMILESC(#Cc1ccc(C23CC4(c5ccc(C#Cc6ccccc6)cc5)CC(c5ccc(C#Cc6ccccc6)cc5)(C2)CC(c2ccc(C#Cc5ccccc5)cc2)(C3)C4)cc1)c1ccccc1.C(#Cc1ccc([Si](c2ccc(C#Cc3ccccc3)cc2)(c2ccc(C#Cc3ccccc3)cc2)c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C66H48.C56H36Si/c1-5-13-51(14-6-1)21-25-55-29-37-59(38-30-55)63-45-64(60-39-31-56(32-40-60)26-22-52-15-7-2-8-16-52)48-65(46-63,61-41-33-57(34-42-61)27-23-53-17-9-3-10-18-53)50-66(47-63,49-64)62-43-35-58(36-44-62)28-24-54-19-11-4-12-20-54;1-5-13-45(14-6-1)21-25-49-29-37-53(38-30-49)57(54-39-31-50(32-40-54)26-22-46-15-7-2-8-16-46,55-41-33-51(34-42-55)27-23-47-17-9-3-10-18-47)56-43-35-52(36-44-56)28-24-48-19-11-4-12-20-48/h1-20,29-44H,45-50H2;1-20,29-44H
InChIKeyFTDMQXAZNDCXKQ-UHFFFAOYSA-N
MW1578.10 g/mol
LogP22.38
Rot. Bonds8

About 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane

1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane (PubChem CID 158134205) has the molecular formula C122H84Si and a molecular weight of 1578.10 g/mol. Its IUPAC name is 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane.

Molecular Properties

Compound Name1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
PubChem CID158134205
Molecular FormulaC122H84Si
Molecular Weight1578.10 g/mol
Exact Mass1576.63
IUPAC Name1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
SMILESC(#Cc1ccc(C23CC4(c5ccc(C#Cc6ccccc6)cc5)CC(c5ccc(C#Cc6ccccc6)cc5)(C2)CC(c2ccc(C#Cc5ccccc5)cc2)(C3)C4)cc1)c1ccccc1.C(#Cc1ccc([Si](c2ccc(C#Cc3ccccc3)cc2)(c2ccc(C#Cc3ccccc3)cc2)c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C66H48.C56H36Si/c1-5-13-51(14-6-1)21-25-55-29-37-59(38-30-55)63-45-64(60-39-31-56(32-40-60)26-22-52-15-7-2-8-16-52)48-65(46-63,61-41-33-57(34-42-61)27-23-53-17-9-3-10-18-53)50-66(47-63,49-64)62-43-35-58(36-44-62)28-24-54-19-11-4-12-20-54;1-5-13-45(14-6-1)21-25-49-29-37-53(38-30-49)57(54-39-31-50(32-40-54)26-22-46-15-7-2-8-16-46,55-41-33-51(34-42-55)27-23-47-17-9-3-10-18-47)56-43-35-52(36-44-56)28-24-48-19-11-4-12-20-48/h1-20,29-44H,45-50H2;1-20,29-44H
InChIKeyFTDMQXAZNDCXKQ-UHFFFAOYSA-N
XLogP22.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001578.10
LogP ≤ 522.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane 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

bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
CID 159758538
1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91607147
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
tetrakis(1,4-bis(2-phenylethynyl)benzene);bromobenzene;1-ethynyl-4-(2-phenylethynyl)benzene;tris(1,3,5,7-tetramethyladamantane);1,3,5-trimethyl-7-phenyladamantane
CID 159002341
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
[3-[4-[2-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl]ethynyl]phenyl]-5,7-bis(sulfanylmethyl)-1-adamantyl]methanethiol
CID 102026746
1-methyl-3,5,7-triphenyladamantane
CID 20728636
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
(1,3,3-triphenylcyclobutyl)benzene
CID 101271353

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane?
The IUPAC name of 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane (CID 158134205) is 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane.
What is the SMILES notation for 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane?
The canonical SMILES for 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane is C(#Cc1ccc(C23CC4(c5ccc(C#Cc6ccccc6)cc5)CC(c5ccc(C#Cc6ccccc6)cc5)(C2)CC(c2ccc(C#Cc5ccccc5)cc2)(C3)C4)cc1)c1ccccc1.C(#Cc1ccc([Si](c2ccc(C#Cc3ccccc3)cc2)(c2ccc(C#Cc3ccccc3)cc2)c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane?
The InChIKey is FTDMQXAZNDCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48.C56H36Si/c1-5-13-51(14-6-1)21-25-55-29-37-59(38-30-55)63-45-64(60-39-31-56(32-40-60)26-22-52-15-7-2-8-16-52)48-65(46-63,61-41-33-57(34-42-61)27-23-53-17-9-3-10-18-53)50-66(47-63,49-64)62-43-35-58(36-44-62)28-24-54-19-11-4-12-20-54;1-5-13-45(14-6-1)21-25-49-29-37-53(38-30-49)57(54-39-31-50(32-40-54)26-22-46-15-7-2-8-16-46,55-41-33-51(34-42-55)27-23-47-17-9-3-10-18-47)56-43-35-52(36-44-56)28-24-48-19-11-4-12-20-48/h1-20,29-44H,45-50H2;1-20,29-44H.
What are the key properties of 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane?
1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane has a molecular weight of 1578.10 g/mol, XLogP of 22.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane is sourced from PubChem (CID 158134205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).