1-phenyl-2,2-bis(2-phenylethynyl)adamantane

C32H28 — CID 90848375

IUPAC1-phenyl-2,2-bis(2-phenylethynyl)adamantane
SMILESC(#CC1(C#Cc2ccccc2)C2CC3CC(C2)CC1(c1ccccc1)C3)c1ccccc1
InChIInChI=1S/C32H28/c1-4-10-25(11-5-1)16-18-31(19-17-26-12-6-2-7-13-26)30-21-27-20-28(22-30)24-32(31,23-27)29-14-8-3-9-15-29/h1-15,27-28,30H,20-24H2
InChIKeyFQWZTCJLGIHBNG-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.85
Rot. Bonds1

About 1-phenyl-2,2-bis(2-phenylethynyl)adamantane

1-phenyl-2,2-bis(2-phenylethynyl)adamantane (PubChem CID 90848375) has the molecular formula C32H28 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-phenyl-2,2-bis(2-phenylethynyl)adamantane.

Molecular Properties

Compound Name1-phenyl-2,2-bis(2-phenylethynyl)adamantane
PubChem CID90848375
Molecular FormulaC32H28
Molecular Weight412.58 g/mol
Exact Mass412.22
IUPAC Name1-phenyl-2,2-bis(2-phenylethynyl)adamantane
SMILESC(#CC1(C#Cc2ccccc2)C2CC3CC(C2)CC1(c1ccccc1)C3)c1ccccc1
InChIInChI=1S/C32H28/c1-4-10-25(11-5-1)16-18-31(19-17-26-12-6-2-7-13-26)30-21-27-20-28(22-30)24-32(31,23-27)29-14-8-3-9-15-29/h1-15,27-28,30H,20-24H2
InChIKeyFQWZTCJLGIHBNG-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,2-bis(2-phenylethynyl)adamantane?
The IUPAC name of 1-phenyl-2,2-bis(2-phenylethynyl)adamantane (CID 90848375) is 1-phenyl-2,2-bis(2-phenylethynyl)adamantane.
What is the SMILES notation for 1-phenyl-2,2-bis(2-phenylethynyl)adamantane?
The canonical SMILES for 1-phenyl-2,2-bis(2-phenylethynyl)adamantane is C(#CC1(C#Cc2ccccc2)C2CC3CC(C2)CC1(c1ccccc1)C3)c1ccccc1.
What is the InChIKey of 1-phenyl-2,2-bis(2-phenylethynyl)adamantane?
The InChIKey is FQWZTCJLGIHBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28/c1-4-10-25(11-5-1)16-18-31(19-17-26-12-6-2-7-13-26)30-21-27-20-28(22-30)24-32(31,23-27)29-14-8-3-9-15-29/h1-15,27-28,30H,20-24H2.
What are the key properties of 1-phenyl-2,2-bis(2-phenylethynyl)adamantane?
1-phenyl-2,2-bis(2-phenylethynyl)adamantane has a molecular weight of 412.58 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,2-bis(2-phenylethynyl)adamantane is sourced from PubChem (CID 90848375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).