1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane

C50H50 — CID 91477797

IUPAC1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
SMILESC#Cc1cc(C#C)cc(C23CC4(C)CC(C)(C2)CC(c2cccc(C56CC7(C)CC(C)(CC(c8cc(C#C)cc(C#C)c8)(C7)C5)C6)c2)(C4)C3)c1
InChIInChI=1S/C50H50/c1-9-35-16-36(10-2)19-41(18-35)49-29-43(5)23-44(6,30-49)26-47(25-43,33-49)39-14-13-15-40(22-39)48-27-45(7)24-46(8,28-48)32-50(31-45,34-48)42-20-37(11-3)17-38(12-4)21-42/h1-4,13-22H,23-34H2,5-8H3
InChIKeyTYYJJUYBSWHCLM-UHFFFAOYSA-N
MW650.95 g/mol
LogP10.75
Rot. Bonds4

About 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane

1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane (PubChem CID 91477797) has the molecular formula C50H50 and a molecular weight of 650.95 g/mol. Its IUPAC name is 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane.

Molecular Properties

Compound Name1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
PubChem CID91477797
Molecular FormulaC50H50
Molecular Weight650.95 g/mol
Exact Mass650.39
IUPAC Name1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
SMILESC#Cc1cc(C#C)cc(C23CC4(C)CC(C)(C2)CC(c2cccc(C56CC7(C)CC(C)(CC(c8cc(C#C)cc(C#C)c8)(C7)C5)C6)c2)(C4)C3)c1
InChIInChI=1S/C50H50/c1-9-35-16-36(10-2)19-41(18-35)49-29-43(5)23-44(6,30-49)26-47(25-43,33-49)39-14-13-15-40(22-39)48-27-45(7)24-46(8,28-48)32-50(31-45,34-48)42-20-37(11-3)17-38(12-4)21-42/h1-4,13-22H,23-34H2,5-8H3
InChIKeyTYYJJUYBSWHCLM-UHFFFAOYSA-N
XLogP10.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 510.75
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-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
The IUPAC name of 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane (CID 91477797) is 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane.
What is the SMILES notation for 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
The canonical SMILES for 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane is C#Cc1cc(C#C)cc(C23CC4(C)CC(C)(C2)CC(c2cccc(C56CC7(C)CC(C)(CC(c8cc(C#C)cc(C#C)c8)(C7)C5)C6)c2)(C4)C3)c1.
What is the InChIKey of 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
The InChIKey is TYYJJUYBSWHCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50/c1-9-35-16-36(10-2)19-41(18-35)49-29-43(5)23-44(6,30-49)26-47(25-43,33-49)39-14-13-15-40(22-39)48-27-45(7)24-46(8,28-48)32-50(31-45,34-48)42-20-37(11-3)17-38(12-4)21-42/h1-4,13-22H,23-34H2,5-8H3.
What are the key properties of 1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane has a molecular weight of 650.95 g/mol, XLogP of 10.75, 4 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-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane is sourced from PubChem (CID 91477797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).