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

C226H247BrSi2 — CID 161403619

IUPAC1,3-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
SMILESC#CC12CC3(C#C)CC(C#C)(C1)CC(C#C)(C2)C3.C#CC12CC3C4CC5(C#C)C6CC7CC5C(C4C1)C(C7)(C2)C36.C#CC12CC3C4CC5C6CC7CC5C(C4C1)C(C7)(C2)C63.C#CC12CC3CC(Br)(C1)CC(C#C)(C3)C2.C#CC12CC3CC(C)(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#Cc1ccc(C23CC4CC(CC(C4)C2)C3)c(C#C)c1.C(#Cc1ccc(C23CC4C5CC6(c7ccc(C#Cc8ccccc8)cc7)CC4C(C2)C(C6)C5C3)cc1)c1ccccc1.CC#CC12CC3CC(C1)CC(C#CC)(C3)C2.C[Si](C)(C)C#CC12CC3CC(C1)CC(C#C[Si](C)(C)C)(C3)C2
InChIInChI=1S/C42H36.C26H24.C22H24.C20H32Si2.C20H24.C20H20.C18H16.C16H20.C15H18.C14H15Br.C13H18/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)41-23-35-38-26-42(27-39(35)37(25-41)40(28-42)36(38)24-41)34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30;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;1-3-20-8-14-13-10-21(4-2)16-5-12-6-17(21)19(15(13)9-20)22(7-12,11-20)18(14)16;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;1-2-19-7-15-12-5-11-13-3-10-4-14(11)18(16(12)8-19)20(6-10,9-19)17(13)15;1-3-14-5-6-19(18(4-2)10-14)20-11-15-7-16(12-20)9-17(8-15)13-20;1-5-15-9-16(6-2)12-17(7-3,10-15)14-18(8-4,11-15)13-16;1-3-5-15-8-13-7-14(9-15)11-16(10-13,12-15)6-4-2;1-4-14-7-12-6-13(3,9-14)10-15(5-2,8-12)11-14;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/h1-10,15-22,35-40H,23-28H2;1-2,5-12,21-22H,13-18H2;1-2,12-19H,5-11H2;17-18H,11-16H2,1-6H3;1,10-18H,3-9H2;1-2,5-6,10,15-17H,7-9,11-13H2;1-4H,9-14H2;13-14H,7-12H2,1-2H3;1-2,12H,6-11H2,3H3;1-2,11H,5-10H2;1,10-12H,3-9H2
InChIKeyVUOAJYNXJUKOPE-UHFFFAOYSA-N
MW3099.54 g/mol
LogP47.87
Rot. Bonds6

About 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

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 (PubChem CID 161403619) has the molecular formula C226H247BrSi2 and a molecular weight of 3099.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID161403619
Molecular FormulaC226H247BrSi2
Molecular Weight3099.54 g/mol
Exact Mass3095.80
IUPAC Name1,3-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
SMILESC#CC12CC3(C#C)CC(C#C)(C1)CC(C#C)(C2)C3.C#CC12CC3C4CC5(C#C)C6CC7CC5C(C4C1)C(C7)(C2)C36.C#CC12CC3C4CC5C6CC7CC5C(C4C1)C(C7)(C2)C63.C#CC12CC3CC(Br)(C1)CC(C#C)(C3)C2.C#CC12CC3CC(C)(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#Cc1ccc(C23CC4CC(CC(C4)C2)C3)c(C#C)c1.C(#Cc1ccc(C23CC4C5CC6(c7ccc(C#Cc8ccccc8)cc7)CC4C(C2)C(C6)C5C3)cc1)c1ccccc1.CC#CC12CC3CC(C1)CC(C#CC)(C3)C2.C[Si](C)(C)C#CC12CC3CC(C1)CC(C#C[Si](C)(C)C)(C3)C2
InChIInChI=1S/C42H36.C26H24.C22H24.C20H32Si2.C20H24.C20H20.C18H16.C16H20.C15H18.C14H15Br.C13H18/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)41-23-35-38-26-42(27-39(35)37(25-41)40(28-42)36(38)24-41)34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30;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;1-3-20-8-14-13-10-21(4-2)16-5-12-6-17(21)19(15(13)9-20)22(7-12,11-20)18(14)16;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;1-2-19-7-15-12-5-11-13-3-10-4-14(11)18(16(12)8-19)20(6-10,9-19)17(13)15;1-3-14-5-6-19(18(4-2)10-14)20-11-15-7-16(12-20)9-17(8-15)13-20;1-5-15-9-16(6-2)12-17(7-3,10-15)14-18(8-4,11-15)13-16;1-3-5-15-8-13-7-14(9-15)11-16(10-13,12-15)6-4-2;1-4-14-7-12-6-13(3,9-14)10-15(5-2,8-12)11-14;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/h1-10,15-22,35-40H,23-28H2;1-2,5-12,21-22H,13-18H2;1-2,12-19H,5-11H2;17-18H,11-16H2,1-6H3;1,10-18H,3-9H2;1-2,5-6,10,15-17H,7-9,11-13H2;1-4H,9-14H2;13-14H,7-12H2,1-2H3;1-2,12H,6-11H2,3H3;1-2,11H,5-10H2;1,10-12H,3-9H2
InChIKeyVUOAJYNXJUKOPE-UHFFFAOYSA-N
XLogP47.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms229
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003099.54
LogP ≤ 547.87
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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC12CC3(C#C)CC(C#C)(C1)CC(C#C)(C2)C3.C#CC12CC3C4CC5(C#C)C6CC7CC5C(C4C1)C(C7)(C2)C36.C#CC12CC3C4CC5C6CC7CC5C(C4C1)C(C7)(C2)C63.C#CC12CC3CC(Br)(C1)CC(C#C)(C3)C2.C#CC12CC3CC(C)(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#Cc1ccc(C23CC4CC(CC(C4)C2)C3)c(C#C)c1.C(#Cc1ccc(C23CC4C5CC6(c7ccc(C#Cc8ccccc8)cc7)CC4C(C2)C(C6)C5C3)cc1)c1ccccc1.CC#CC12CC3CC(C1)CC(C#CC)(C3)C2.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;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?
The InChIKey is VUOAJYNXJUKOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36.C26H24.C22H24.C20H32Si2.C20H24.C20H20.C18H16.C16H20.C15H18.C14H15Br.C13H18/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)41-23-35-38-26-42(27-39(35)37(25-41)40(28-42)36(38)24-41)34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30;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;1-3-20-8-14-13-10-21(4-2)16-5-12-6-17(21)19(15(13)9-20)22(7-12,11-20)18(14)16;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;1-2-19-7-15-12-5-11-13-3-10-4-14(11)18(16(12)8-19)20(6-10,9-19)17(13)15;1-3-14-5-6-19(18(4-2)10-14)20-11-15-7-16(12-20)9-17(8-15)13-20;1-5-15-9-16(6-2)12-17(7-3,10-15)14-18(8-4,11-15)13-16;1-3-5-15-8-13-7-14(9-15)11-16(10-13,12-15)6-4-2;1-4-14-7-12-6-13(3,9-14)10-15(5-2,8-12)11-14;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/h1-10,15-22,35-40H,23-28H2;1-2,5-12,21-22H,13-18H2;1-2,12-19H,5-11H2;17-18H,11-16H2,1-6H3;1,10-18H,3-9H2;1-2,5-6,10,15-17H,7-9,11-13H2;1-4H,9-14H2;13-14H,7-12H2,1-2H3;1-2,12H,6-11H2,3H3;1-2,11H,5-10H2;1,10-12H,3-9H2.
What are the key properties of 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?
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 has a molecular weight of 3099.54 g/mol, XLogP of 47.87, 6 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;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 is sourced from PubChem (CID 161403619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).