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

C40H38 — CID 90739523

IUPAC1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(C2)CC(C25CC6CC(CC(c7cc(C#C)cc(C#C)c7)(C6)C2)C5)(C4)C3)c1
InChIInChI=1S/C40H38/c1-5-27-9-28(6-2)14-35(13-27)37-17-31-11-32(18-37)22-39(21-31,25-37)40-23-33-12-34(24-40)20-38(19-33,26-40)36-15-29(7-3)10-30(8-4)16-36/h1-4,9-10,13-16,31-34H,11-12,17-26H2
InChIKeyLPRBEYDFTWSURC-UHFFFAOYSA-N
MW518.74 g/mol
LogP7.99
Rot. Bonds3

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

1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane (PubChem CID 90739523) has the molecular formula C40H38 and a molecular weight of 518.74 g/mol. Its IUPAC name is 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane.

Molecular Properties

Compound Name1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
PubChem CID90739523
Molecular FormulaC40H38
Molecular Weight518.74 g/mol
Exact Mass518.30
IUPAC Name1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(C2)CC(C25CC6CC(CC(c7cc(C#C)cc(C#C)c7)(C6)C2)C5)(C4)C3)c1
InChIInChI=1S/C40H38/c1-5-27-9-28(6-2)14-35(13-27)37-17-31-11-32(18-37)22-39(21-31,25-37)40-23-33-12-34(24-40)20-38(19-33,26-40)36-15-29(7-3)10-30(8-4)16-36/h1-4,9-10,13-16,31-34H,11-12,17-26H2
InChIKeyLPRBEYDFTWSURC-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.99
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-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane
CID 90830510
7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane
CID 158327251
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 123521319
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
5-(3-methyl-1-adamantyl)benzene-1,3-diol
CID 141391616
1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91477797
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-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
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
1,3,5,7-tetrakis(3-ethynylphenyl)adamantane
CID 102148612
1,3-bis(3-bromophenyl)adamantane
CID 13449972

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane?
The IUPAC name of 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane (CID 90739523) is 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane.
What is the SMILES notation for 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane?
The canonical SMILES for 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane is C#Cc1cc(C#C)cc(C23CC4CC(C2)CC(C25CC6CC(CC(c7cc(C#C)cc(C#C)c7)(C6)C2)C5)(C4)C3)c1.
What is the InChIKey of 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane?
The InChIKey is LPRBEYDFTWSURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38/c1-5-27-9-28(6-2)14-35(13-27)37-17-31-11-32(18-37)22-39(21-31,25-37)40-23-33-12-34(24-40)20-38(19-33,26-40)36-15-29(7-3)10-30(8-4)16-36/h1-4,9-10,13-16,31-34H,11-12,17-26H2.
What are the key properties of 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane?
1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane has a molecular weight of 518.74 g/mol, XLogP of 7.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane is sourced from PubChem (CID 90739523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).