1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane

C60H54 — CID 141215707

IUPAC1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane
SMILESC#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1C1C2CC3CC1C(c1cc(-c4ccccc4)cc(-c4ccccc4)c1C#C)C(C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C60H54/c1-3-50-52(45-21-13-7-14-22-45)30-47(43-17-9-5-10-18-43)32-54(50)57-49-28-42-29-56(57)58(60(37-42,38-49)59-34-39-25-40(35-59)27-41(26-39)36-59)55-33-48(44-19-11-6-12-20-44)31-53(51(55)4-2)46-23-15-8-16-24-46/h1-2,5-24,30-33,39-42,49,56-58H,25-29,34-38H2
InChIKeyWXISPHWPLGYLLT-UHFFFAOYSA-N
MW775.09 g/mol
LogP14.84
Rot. Bonds7

About 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane

1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane (PubChem CID 141215707) has the molecular formula C60H54 and a molecular weight of 775.09 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane.

Molecular Properties

Compound Name1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane
PubChem CID141215707
Molecular FormulaC60H54
Molecular Weight775.09 g/mol
Exact Mass774.42
IUPAC Name1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane
SMILESC#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1C1C2CC3CC1C(c1cc(-c4ccccc4)cc(-c4ccccc4)c1C#C)C(C14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C60H54/c1-3-50-52(45-21-13-7-14-22-45)30-47(43-17-9-5-10-18-43)32-54(50)57-49-28-42-29-56(57)58(60(37-42,38-49)59-34-39-25-40(35-59)27-41(26-39)36-59)55-33-48(44-19-11-6-12-20-44)31-53(51(55)4-2)46-23-15-8-16-24-46/h1-2,5-24,30-33,39-42,49,56-58H,25-29,34-38H2
InChIKeyWXISPHWPLGYLLT-UHFFFAOYSA-N
XLogP14.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.09
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane?
The IUPAC name of 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane (CID 141215707) is 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane.
What is the SMILES notation for 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane?
The canonical SMILES for 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane is C#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1C1C2CC3CC1C(c1cc(-c4ccccc4)cc(-c4ccccc4)c1C#C)C(C14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane?
The InChIKey is WXISPHWPLGYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54/c1-3-50-52(45-21-13-7-14-22-45)30-47(43-17-9-5-10-18-43)32-54(50)57-49-28-42-29-56(57)58(60(37-42,38-49)59-34-39-25-40(35-59)27-41(26-39)36-59)55-33-48(44-19-11-6-12-20-44)31-53(51(55)4-2)46-23-15-8-16-24-46/h1-2,5-24,30-33,39-42,49,56-58H,25-29,34-38H2.
What are the key properties of 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane?
1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane has a molecular weight of 775.09 g/mol, XLogP of 14.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane is sourced from PubChem (CID 141215707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).