7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane

C44H46 — CID 158327251

IUPAC7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(C2)CC(C25CC6CC(c7cc(C#C)cc(C#C)c7)(CC(C)(C6C)C2(C)C)C5)(C4)C3)c1
InChIInChI=1S/C44H46/c1-9-30-13-31(10-2)17-37(16-30)41-20-34-15-35(21-41)23-43(22-34,27-41)44-25-36-24-42(28-44,26-40(8,29(36)5)39(44,6)7)38-18-32(11-3)14-33(12-4)19-38/h1-4,13-14,16-19,29,34-36H,15,20-28H2,5-8H3
InChIKeyGPOGLFJSGTXSDD-UHFFFAOYSA-N
MW574.85 g/mol
LogP9.26
Rot. Bonds3

About 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane

7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane (PubChem CID 158327251) has the molecular formula C44H46 and a molecular weight of 574.85 g/mol. Its IUPAC name is 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane.

Molecular Properties

Compound Name7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane
PubChem CID158327251
Molecular FormulaC44H46
Molecular Weight574.85 g/mol
Exact Mass574.36
IUPAC Name7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(C2)CC(C25CC6CC(c7cc(C#C)cc(C#C)c7)(CC(C)(C6C)C2(C)C)C5)(C4)C3)c1
InChIInChI=1S/C44H46/c1-9-30-13-31(10-2)17-37(16-30)41-20-34-15-35(21-41)23-43(22-34,27-41)44-25-36-24-42(28-44,26-40(8,29(36)5)39(44,6)7)38-18-32(11-3)14-33(12-4)19-38/h1-4,13-14,16-19,29,34-36H,15,20-28H2,5-8H3
InChIKeyGPOGLFJSGTXSDD-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 59.26
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-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane
CID 90830510
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-methyl-1-adamantyl)benzene-1,3-diol
CID 141391616
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91477797
methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
CID 12021547
1-[3-(1-adamantyl)-5-methylphenyl]adamantane
CID 178165770
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-[3,4,5-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

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane?
The IUPAC name of 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane (CID 158327251) is 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane.
What is the SMILES notation for 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane?
The canonical SMILES for 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane is C#Cc1cc(C#C)cc(C23CC4CC(C2)CC(C25CC6CC(c7cc(C#C)cc(C#C)c7)(CC(C)(C6C)C2(C)C)C5)(C4)C3)c1.
What is the InChIKey of 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane?
The InChIKey is GPOGLFJSGTXSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46/c1-9-30-13-31(10-2)17-37(16-30)41-20-34-15-35(21-41)23-43(22-34,27-41)44-25-36-24-42(28-44,26-40(8,29(36)5)39(44,6)7)38-18-32(11-3)14-33(12-4)19-38/h1-4,13-14,16-19,29,34-36H,15,20-28H2,5-8H3.
What are the key properties of 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane?
7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane has a molecular weight of 574.85 g/mol, XLogP of 9.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane is sourced from PubChem (CID 158327251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).