1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane

C68H90 — CID 91111791

IUPAC1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane
SMILESC(#CC12CC3CC(CC(C3)C1)C2)c1c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C68H90/c1(2-63-21-39-3-40(22-63)5-41(4-39)23-63)57-58(64-24-42-6-43(25-64)8-44(7-42)26-64)60(66-30-48-12-49(31-66)14-50(13-48)32-66)62(68-36-54-18-55(37-68)20-56(19-54)38-68)61(67-33-51-15-52(34-67)17-53(16-51)35-67)59(57)65-27-45-9-46(28-65)11-47(10-45)29-65/h39-56H,3-38H2
InChIKeyQQXAWIBUMZZFPJ-UHFFFAOYSA-N
MW907.47 g/mol
LogP16.59
Rot. Bonds5

About 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane

1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane (PubChem CID 91111791) has the molecular formula C68H90 and a molecular weight of 907.47 g/mol. Its IUPAC name is 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane.

Molecular Properties

Compound Name1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane
PubChem CID91111791
Molecular FormulaC68H90
Molecular Weight907.47 g/mol
Exact Mass906.70
IUPAC Name1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane
SMILESC(#CC12CC3CC(CC(C3)C1)C2)c1c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C68H90/c1(2-63-21-39-3-40(22-63)5-41(4-39)23-63)57-58(64-24-42-6-43(25-64)8-44(7-42)26-64)60(66-30-48-12-49(31-66)14-50(13-48)32-66)62(68-36-54-18-55(37-68)20-56(19-54)38-68)61(67-33-51-15-52(34-67)17-53(16-51)35-67)59(57)65-27-45-9-46(28-65)11-47(10-45)29-65/h39-56H,3-38H2
InChIKeyQQXAWIBUMZZFPJ-UHFFFAOYSA-N
XLogP16.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.47
LogP ≤ 516.59
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-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane
CID 102385939
1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane
CID 59154322
2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol
CID 87124844
dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
CID 173077256
2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
CID 87124806
2-(1-adamantyl)benzene-1,3-diol
CID 22754692
4-[2-(1-adamantyl)ethynyl]benzoyl chloride
CID 86076473
2,14-bis[2-(1-adamantyl)ethynyl]-6,18-dithia-4,10,16,22-tetrazahexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,7,9,11,13,15,17(21),19,22-undecaene
CID 59467615
1-(5-methylcyclopenta-1,4-dien-1-yl)adamantane
CID 23107142
2,6-bis(1-adamantyl)phenol
CID 14169592
2,4,5-tris(1-adamantyl)benzene-1,3-diol
CID 87124845
5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid
CID 141251911

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane?
The IUPAC name of 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane (CID 91111791) is 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane.
What is the SMILES notation for 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane?
The canonical SMILES for 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane is C(#CC12CC3CC(CC(C3)C1)C2)c1c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane?
The InChIKey is QQXAWIBUMZZFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90/c1(2-63-21-39-3-40(22-63)5-41(4-39)23-63)57-58(64-24-42-6-43(25-64)8-44(7-42)26-64)60(66-30-48-12-49(31-66)14-50(13-48)32-66)62(68-36-54-18-55(37-68)20-56(19-54)38-68)61(67-33-51-15-52(34-67)17-53(16-51)35-67)59(57)65-27-45-9-46(28-65)11-47(10-45)29-65/h39-56H,3-38H2.
What are the key properties of 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane?
1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane has a molecular weight of 907.47 g/mol, XLogP of 16.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane is sourced from PubChem (CID 91111791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).