1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

C52H50 — CID 91026070

IUPAC1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
SMILESC#Cc1cc(C#C)c2cccc(C34CC5(C)CC(C)(C3)CC(C36CC7(C)CC(C)(CC(c8cccc9c(C#C)cc(C#C)cc89)(C7)C3)C6)(C5)C4)c2c1
InChIInChI=1S/C52H50/c1-9-35-19-37(11-3)39-15-13-17-43(41(39)21-35)49-25-45(5)23-46(6,26-49)30-51(29-45,33-49)52-31-47(7)24-48(8,32-52)28-50(27-47,34-52)44-18-14-16-40-38(12-4)20-36(10-2)22-42(40)44/h1-4,13-22H,23-34H2,5-8H3
InChIKeyXHVSDFFKHKHJOI-UHFFFAOYSA-N
MW674.97 g/mol
LogP11.85
Rot. Bonds3

About 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (PubChem CID 91026070) has the molecular formula C52H50 and a molecular weight of 674.97 g/mol. Its IUPAC name is 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.

Molecular Properties

Compound Name1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
PubChem CID91026070
Molecular FormulaC52H50
Molecular Weight674.97 g/mol
Exact Mass674.39
IUPAC Name1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
SMILESC#Cc1cc(C#C)c2cccc(C34CC5(C)CC(C)(C3)CC(C36CC7(C)CC(C)(CC(c8cccc9c(C#C)cc(C#C)cc89)(C7)C3)C6)(C5)C4)c2c1
InChIInChI=1S/C52H50/c1-9-35-19-37(11-3)39-15-13-17-43(41(39)21-35)49-25-45(5)23-46(6,26-49)30-51(29-45,33-49)52-31-47(7)24-48(8,32-52)28-50(27-47,34-52)44-18-14-16-40-38(12-4)20-36(10-2)22-42(40)44/h1-4,13-22H,23-34H2,5-8H3
InChIKeyXHVSDFFKHKHJOI-UHFFFAOYSA-N
XLogP11.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 511.85
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-(6,7-diethynylnaphthalen-1-yl)-3-[3-(6,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 91008385
1,3,5-triethynylnaphthalene
CID 139963259
5-(5,7-diethynylnaphthalen-1-yl)-1,3-diethynylnaphthalene
CID 139963218
1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91477797
1,3-diethynylnaphthalene
CID 139963204
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256999
bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256998
1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 90766036
tetrakis(1,4-bis(2-phenylethynyl)benzene);bromobenzene;1-ethynyl-4-(2-phenylethynyl)benzene;tris(1,3,5,7-tetramethyladamantane);1,3,5-trimethyl-7-phenyladamantane
CID 159002341
2,4,6-triethynyl-N-methylaniline
CID 87452039
1,3,5,7-tetrakis(3-ethynylphenyl)adamantane
CID 102148612

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The IUPAC name of 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (CID 91026070) is 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.
What is the SMILES notation for 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The canonical SMILES for 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is C#Cc1cc(C#C)c2cccc(C34CC5(C)CC(C)(C3)CC(C36CC7(C)CC(C)(CC(c8cccc9c(C#C)cc(C#C)cc89)(C7)C3)C6)(C5)C4)c2c1.
What is the InChIKey of 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The InChIKey is XHVSDFFKHKHJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50/c1-9-35-19-37(11-3)39-15-13-17-43(41(39)21-35)49-25-45(5)23-46(6,26-49)30-51(29-45,33-49)52-31-47(7)24-48(8,32-52)28-50(27-47,34-52)44-18-14-16-40-38(12-4)20-36(10-2)22-42(40)44/h1-4,13-22H,23-34H2,5-8H3.
What are the key properties of 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane has a molecular weight of 674.97 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-diethynylnaphthalen-1-yl)-3-[3-(5,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is sourced from PubChem (CID 91026070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).