1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane

C60H46 — CID 90830510

IUPAC1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(c5cc(C#C)cc(C#C)c5)(C2)CC(C25CC6CC(c7cc(C#C)cc(C#C)c7)(CC(c7cc(C#C)cc(C#C)c7)(C6)C2)C5)(C4)C3)c1
InChIInChI=1S/C60H46/c1-9-41-17-42(10-2)22-51(21-41)55-29-49-30-56(35-55,52-23-43(11-3)18-44(12-4)24-52)38-59(33-49,37-55)60-34-50-31-57(39-60,53-25-45(13-5)19-46(14-6)26-53)36-58(32-50,40-60)54-27-47(15-7)20-48(16-8)28-54/h1-8,17-28,49-50H,29-40H2
InChIKeyKWSQLSBGOVORRZ-UHFFFAOYSA-N
MW767.03 g/mol
LogP10.56
Rot. Bonds5

About 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane

1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane (PubChem CID 90830510) has the molecular formula C60H46 and a molecular weight of 767.03 g/mol. Its IUPAC name is 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane.

Molecular Properties

Compound Name1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane
PubChem CID90830510
Molecular FormulaC60H46
Molecular Weight767.03 g/mol
Exact Mass766.36
IUPAC Name1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(c5cc(C#C)cc(C#C)c5)(C2)CC(C25CC6CC(c7cc(C#C)cc(C#C)c7)(CC(c7cc(C#C)cc(C#C)c7)(C6)C2)C5)(C4)C3)c1
InChIInChI=1S/C60H46/c1-9-41-17-42(10-2)22-51(21-41)55-29-49-30-56(35-55,52-23-43(11-3)18-44(12-4)24-52)38-59(33-49,37-55)60-34-50-31-57(39-60,53-25-45(13-5)19-46(14-6)26-53)36-58(32-50,40-60)54-27-47(15-7)20-48(16-8)28-54/h1-8,17-28,49-50H,29-40H2
InChIKeyKWSQLSBGOVORRZ-UHFFFAOYSA-N
XLogP10.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
CID 90739523
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane
CID 158327251
4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 123521319
1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91477797
1,3,5,7-tetrakis(3-ethynylphenyl)adamantane
CID 102148612
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol
CID 87583996
3,5-diethynylbenzenethiol
CID 87439439
1,3-diethynyl-5-methylbenzene
CID 45079326
1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane
CID 87615058
4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol
CID 118038366

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane?
The IUPAC name of 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane (CID 90830510) is 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane.
What is the SMILES notation for 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane?
The canonical SMILES for 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane is C#Cc1cc(C#C)cc(C23CC4CC(c5cc(C#C)cc(C#C)c5)(C2)CC(C25CC6CC(c7cc(C#C)cc(C#C)c7)(CC(c7cc(C#C)cc(C#C)c7)(C6)C2)C5)(C4)C3)c1.
What is the InChIKey of 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane?
The InChIKey is KWSQLSBGOVORRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46/c1-9-41-17-42(10-2)22-51(21-41)55-29-49-30-56(35-55,52-23-43(11-3)18-44(12-4)24-52)38-59(33-49,37-55)60-34-50-31-57(39-60,53-25-45(13-5)19-46(14-6)26-53)36-58(32-50,40-60)54-27-47(15-7)20-48(16-8)28-54/h1-8,17-28,49-50H,29-40H2.
What are the key properties of 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane?
1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane has a molecular weight of 767.03 g/mol, XLogP of 10.56, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane is sourced from PubChem (CID 90830510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).