1,3,5,7-tetrakis(2-ethynylphenyl)adamantane

C42H32 — CID 22256999

IUPAC1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
SMILESC#Cc1ccccc1C12CC3(c4ccccc4C#C)CC(c4ccccc4C#C)(C1)CC(c1ccccc1C#C)(C2)C3
InChIInChI=1S/C42H32/c1-5-31-17-9-13-21-35(31)39-25-40(36-22-14-10-18-32(36)6-2)28-41(26-39,37-23-15-11-19-33(37)7-3)30-42(27-39,29-40)38-24-16-12-20-34(38)8-4/h1-4,9-24H,25-30H2
InChIKeyATAIUWFMWZHVGT-UHFFFAOYSA-N
MW536.72 g/mol
LogP8.05
Rot. Bonds4

About 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane

1,3,5,7-tetrakis(2-ethynylphenyl)adamantane (PubChem CID 22256999) has the molecular formula C42H32 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane.

Molecular Properties

Compound Name1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
PubChem CID22256999
Molecular FormulaC42H32
Molecular Weight536.72 g/mol
Exact Mass536.25
IUPAC Name1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
SMILESC#Cc1ccccc1C12CC3(c4ccccc4C#C)CC(c4ccccc4C#C)(C1)CC(c1ccccc1C#C)(C2)C3
InChIInChI=1S/C42H32/c1-5-31-17-9-13-21-35(31)39-25-40(36-22-14-10-18-32(36)6-2)28-41(26-39,37-23-15-11-19-33(37)7-3)30-42(27-39,29-40)38-24-16-12-20-34(38)8-4/h1-4,9-24H,25-30H2
InChIKeyATAIUWFMWZHVGT-UHFFFAOYSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 58.05
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

bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256998
1-(1-ethylcyclopropyl)-2-ethynylbenzene
CID 176962922
2-ethynylbenzonitrile
CID 11116074
CID 173159878
CID 173159878
1-(6,7-diethynylnaphthalen-1-yl)-3-[3-(6,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 91008385
ethane;1-ethynyl-2-methylbenzene
CID 142087520
2-ethynyl-N,N-bis(2-ethynylphenyl)aniline
CID 87190952
1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 91026070
2-(2-ethynylphenyl)-9,9-dimethylfluorene
CID 153288294
1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
CID 12023743
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
CID 22327927
1-ethynyl-2-[(E)-2-phenylethenyl]benzene
CID 12890898

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
The IUPAC name of 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane (CID 22256999) is 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane.
What is the SMILES notation for 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
The canonical SMILES for 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane is C#Cc1ccccc1C12CC3(c4ccccc4C#C)CC(c4ccccc4C#C)(C1)CC(c1ccccc1C#C)(C2)C3.
What is the InChIKey of 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
The InChIKey is ATAIUWFMWZHVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32/c1-5-31-17-9-13-21-35(31)39-25-40(36-22-14-10-18-32(36)6-2)28-41(26-39,37-23-15-11-19-33(37)7-3)30-42(27-39,29-40)38-24-16-12-20-34(38)8-4/h1-4,9-24H,25-30H2.
What are the key properties of 1,3,5,7-tetrakis(2-ethynylphenyl)adamantane?
1,3,5,7-tetrakis(2-ethynylphenyl)adamantane has a molecular weight of 536.72 g/mol, XLogP of 8.05, 4 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(2-ethynylphenyl)adamantane is sourced from PubChem (CID 22256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).