1,3-bis(4-methylphenyl)adamantane

C24H28 — CID 3088999

IUPAC1,3-bis(4-methylphenyl)adamantane
SMILESCc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C24H28/c1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22/h3-10,19-20H,11-16H2,1-2H3
InChIKeyJUIUSPLMFQGGKS-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.09
Rot. Bonds2

About 1,3-bis(4-methylphenyl)adamantane

1,3-bis(4-methylphenyl)adamantane (PubChem CID 3088999) has the molecular formula C24H28 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)adamantane.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)adamantane
PubChem CID3088999
Molecular FormulaC24H28
Molecular Weight316.49 g/mol
Exact Mass316.22
IUPAC Name1,3-bis(4-methylphenyl)adamantane
SMILESCc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C24H28/c1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22/h3-10,19-20H,11-16H2,1-2H3
InChIKeyJUIUSPLMFQGGKS-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)adamantane?
The IUPAC name of 1,3-bis(4-methylphenyl)adamantane (CID 3088999) is 1,3-bis(4-methylphenyl)adamantane.
What is the SMILES notation for 1,3-bis(4-methylphenyl)adamantane?
The canonical SMILES for 1,3-bis(4-methylphenyl)adamantane is Cc1ccc(C23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)adamantane?
The InChIKey is JUIUSPLMFQGGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28/c1-17-3-7-21(8-4-17)23-12-19-11-20(13-23)15-24(14-19,16-23)22-9-5-18(2)6-10-22/h3-10,19-20H,11-16H2,1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)adamantane?
1,3-bis(4-methylphenyl)adamantane has a molecular weight of 316.49 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)adamantane is sourced from PubChem (CID 3088999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).