1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid

C31H36O2 — CID 118566298

IUPAC1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1c(C2C3CC4CC(C3)CC2C4)cc2ccccc2c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H36O2/c32-31(33)30-26(27-21-7-16-5-17(9-21)10-22(27)8-16)15-20-3-1-2-4-25(20)29(30)28-23-11-18-6-19(13-23)14-24(28)12-18/h1-4,15-19,21-24,27-28H,5-14H2,(H,32,33)
InChIKeyPFQGIBJGZRARHT-UHFFFAOYSA-N
MW440.63 g/mol
LogP7.62
Rot. Bonds3

About 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid

1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid (PubChem CID 118566298) has the molecular formula C31H36O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid
PubChem CID118566298
Molecular FormulaC31H36O2
Molecular Weight440.63 g/mol
Exact Mass440.27
IUPAC Name1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1c(C2C3CC4CC(C3)CC2C4)cc2ccccc2c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H36O2/c32-31(33)30-26(27-21-7-16-5-17(9-21)10-22(27)8-16)15-20-3-1-2-4-25(20)29(30)28-23-11-18-6-19(13-23)14-24(28)12-18/h1-4,15-19,21-24,27-28H,5-14H2,(H,32,33)
InChIKeyPFQGIBJGZRARHT-UHFFFAOYSA-N
XLogP7.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid?
The IUPAC name of 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid (CID 118566298) is 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid is O=C(O)c1c(C2C3CC4CC(C3)CC2C4)cc2ccccc2c1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid?
The InChIKey is PFQGIBJGZRARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O2/c32-31(33)30-26(27-21-7-16-5-17(9-21)10-22(27)8-16)15-20-3-1-2-4-25(20)29(30)28-23-11-18-6-19(13-23)14-24(28)12-18/h1-4,15-19,21-24,27-28H,5-14H2,(H,32,33).
What are the key properties of 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid?
1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid has a molecular weight of 440.63 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-adamantyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 118566298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).