1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane

C189H181BrSi2 — CID 159791120

IUPAC1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane
SMILESC#CC12CC3CC(Br)(C1)CC(C#C)(C3)C2.C#CCC12CC3CC(CC(C3)C1)C2.C#Cc1ccc(C23CC4CC(C2)CC(c2ccc(C#C)cc2)(C4)C3)cc1.C(#CC1C2CC3(C#Cc4ccccc4)CC(C#Cc4ccccc4)(C2)CC1(C#Cc1ccccc1)C3)c1ccccc1.C(#Cc1cc(C#Cc2ccccc2)cc(C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1.C(#Cc1ccc(C#CC23CC4CC(C2)CC(C#Cc2ccc(C#Cc5ccccc5)cc2)(C4)C3)cc1)c1ccccc1.C[Si](C)(C)C#CC12CC3CC(C1)CC(C#C[Si](C)(C)C)(C3)C2
InChIInChI=1S/2C42H32.C32H28.C26H24.C20H32Si2.C14H15Br.C13H18/c1-5-13-34(14-6-1)21-22-39-38-29-40(26-23-35-15-7-2-8-16-35)31-41(30-38,27-24-36-17-9-3-10-18-36)33-42(39,32-40)28-25-37-19-11-4-12-20-37;1-3-7-33(8-4-1)11-13-35-15-19-37(20-16-35)23-25-41-28-39-27-40(29-41)31-42(30-39,32-41)26-24-38-21-17-36(18-22-38)14-12-34-9-5-2-6-10-34;1-3-7-24(8-4-1)11-13-26-15-27(14-12-25-9-5-2-6-10-25)20-31(19-26)32-21-28-16-29(22-32)18-30(17-28)23-32;1-3-19-5-9-23(10-6-19)25-14-21-13-22(15-25)17-26(16-21,18-25)24-11-7-20(4-2)8-12-24;1-21(2,3)9-7-19-12-17-11-18(13-19)15-20(14-17,16-19)8-10-22(4,5)6;1-3-12-5-11-6-13(4-2,8-12)10-14(15,7-11)9-12;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h1-20,38-39H,29-33H2;1-10,15-22,39-40H,27-32H2;1-10,15,19-20,28-30H,16-18,21-23H2;1-2,5-12,21-22H,13-18H2;17-18H,11-16H2,1-6H3;1-2,11H,5-10H2;1,10-12H,3-9H2
InChIKeyNIONHIGDMIELBD-UHFFFAOYSA-N
MW2588.60 g/mol
LogP41.16
Rot. Bonds4

About 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane

1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane (PubChem CID 159791120) has the molecular formula C189H181BrSi2 and a molecular weight of 2588.60 g/mol. Its IUPAC name is 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane.

Molecular Properties

Compound Name1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane
PubChem CID159791120
Molecular FormulaC189H181BrSi2
Molecular Weight2588.60 g/mol
Exact Mass2585.29
IUPAC Name1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane
SMILESC#CC12CC3CC(Br)(C1)CC(C#C)(C3)C2.C#CCC12CC3CC(CC(C3)C1)C2.C#Cc1ccc(C23CC4CC(C2)CC(c2ccc(C#C)cc2)(C4)C3)cc1.C(#CC1C2CC3(C#Cc4ccccc4)CC(C#Cc4ccccc4)(C2)CC1(C#Cc1ccccc1)C3)c1ccccc1.C(#Cc1cc(C#Cc2ccccc2)cc(C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1.C(#Cc1ccc(C#CC23CC4CC(C2)CC(C#Cc2ccc(C#Cc5ccccc5)cc2)(C4)C3)cc1)c1ccccc1.C[Si](C)(C)C#CC12CC3CC(C1)CC(C#C[Si](C)(C)C)(C3)C2
InChIInChI=1S/2C42H32.C32H28.C26H24.C20H32Si2.C14H15Br.C13H18/c1-5-13-34(14-6-1)21-22-39-38-29-40(26-23-35-15-7-2-8-16-35)31-41(30-38,27-24-36-17-9-3-10-18-36)33-42(39,32-40)28-25-37-19-11-4-12-20-37;1-3-7-33(8-4-1)11-13-35-15-19-37(20-16-35)23-25-41-28-39-27-40(29-41)31-42(30-39,32-41)26-24-38-21-17-36(18-22-38)14-12-34-9-5-2-6-10-34;1-3-7-24(8-4-1)11-13-26-15-27(14-12-25-9-5-2-6-10-25)20-31(19-26)32-21-28-16-29(22-32)18-30(17-28)23-32;1-3-19-5-9-23(10-6-19)25-14-21-13-22(15-25)17-26(16-21,18-25)24-11-7-20(4-2)8-12-24;1-21(2,3)9-7-19-12-17-11-18(13-19)15-20(14-17,16-19)8-10-22(4,5)6;1-3-12-5-11-6-13(4-2,8-12)10-14(15,7-11)9-12;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h1-20,38-39H,29-33H2;1-10,15-22,39-40H,27-32H2;1-10,15,19-20,28-30H,16-18,21-23H2;1-2,5-12,21-22H,13-18H2;17-18H,11-16H2,1-6H3;1-2,11H,5-10H2;1,10-12H,3-9H2
InChIKeyNIONHIGDMIELBD-UHFFFAOYSA-N
XLogP41.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms192
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002588.60
LogP ≤ 541.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane with MolForge

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Related Compounds

1,3-bis(4-ethynylphenyl)adamantane;4,9-bis[4-(2-phenylethynyl)phenyl]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane;1,3-bis(prop-1-ynyl)adamantane;1-bromo-3,5-diethynyladamantane;4,9-diethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;1,3-diethynyl-5-methyladamantane;1-(2,4-diethynylphenyl)adamantane;9-ethynylheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane;1-prop-2-ynyladamantane;1,3,5,7-tetraethynyladamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane
CID 161403619
1-[3-(1-adamantyl)-1-adamantyl]-3,5-diethynyl-7-methyladamantane;1-(1-adamantyl)-3-[3-[3,5-bis(2-phenylethynyl)phenyl]-1-adamantyl]adamantane;1-(1-adamantyl)-3-(3-prop-2-ynyl-1-adamantyl)adamantane;1,3-bis[3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1-adamantyl]adamantane;1-[3-[3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]-1-adamantyl]-1-adamantyl]-3,5-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane
CID 159244517
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane
CID 90932908
1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
CID 90739523
1,3-dimethyl-5-(2-phenylethynyl)adamantane
CID 123425542
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
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
CID 158134205
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084
1-[2-[ethoxy(methoxy)methoxy]-5-(2-phenylethynyl)phenyl]adamantane
CID 173314517
1-[2-[3,5-bis[2-(3-ethynyl-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]ethynyl]-3-ethynylbicyclo[1.1.1]pentane
CID 66557017

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane?
The IUPAC name of 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane (CID 159791120) is 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane.
What is the SMILES notation for 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane?
The canonical SMILES for 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane is C#CC12CC3CC(Br)(C1)CC(C#C)(C3)C2.C#CCC12CC3CC(CC(C3)C1)C2.C#Cc1ccc(C23CC4CC(C2)CC(c2ccc(C#C)cc2)(C4)C3)cc1.C(#CC1C2CC3(C#Cc4ccccc4)CC(C#Cc4ccccc4)(C2)CC1(C#Cc1ccccc1)C3)c1ccccc1.C(#Cc1cc(C#Cc2ccccc2)cc(C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1.C(#Cc1ccc(C#CC23CC4CC(C2)CC(C#Cc2ccc(C#Cc5ccccc5)cc2)(C4)C3)cc1)c1ccccc1.C[Si](C)(C)C#CC12CC3CC(C1)CC(C#C[Si](C)(C)C)(C3)C2.
What is the InChIKey of 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane?
The InChIKey is NIONHIGDMIELBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H32.C32H28.C26H24.C20H32Si2.C14H15Br.C13H18/c1-5-13-34(14-6-1)21-22-39-38-29-40(26-23-35-15-7-2-8-16-35)31-41(30-38,27-24-36-17-9-3-10-18-36)33-42(39,32-40)28-25-37-19-11-4-12-20-37;1-3-7-33(8-4-1)11-13-35-15-19-37(20-16-35)23-25-41-28-39-27-40(29-41)31-42(30-39,32-41)26-24-38-21-17-36(18-22-38)14-12-34-9-5-2-6-10-34;1-3-7-24(8-4-1)11-13-26-15-27(14-12-25-9-5-2-6-10-25)20-31(19-26)32-21-28-16-29(22-32)18-30(17-28)23-32;1-3-19-5-9-23(10-6-19)25-14-21-13-22(15-25)17-26(16-21,18-25)24-11-7-20(4-2)8-12-24;1-21(2,3)9-7-19-12-17-11-18(13-19)15-20(14-17,16-19)8-10-22(4,5)6;1-3-12-5-11-6-13(4-2,8-12)10-14(15,7-11)9-12;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h1-20,38-39H,29-33H2;1-10,15-22,39-40H,27-32H2;1-10,15,19-20,28-30H,16-18,21-23H2;1-2,5-12,21-22H,13-18H2;17-18H,11-16H2,1-6H3;1-2,11H,5-10H2;1,10-12H,3-9H2.
What are the key properties of 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane?
1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane has a molecular weight of 2588.60 g/mol, XLogP of 41.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane is sourced from PubChem (CID 159791120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).