1-[3-(1-adamantyl)-5-methylphenyl]adamantane

C27H36 — CID 178165770

IUPAC1-[3-(1-adamantyl)-5-methylphenyl]adamantane
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H36/c1-17-2-24(26-11-18-4-19(12-26)6-20(5-18)13-26)10-25(3-17)27-14-21-7-22(15-27)9-23(8-21)16-27/h2-3,10,18-23H,4-9,11-16H2,1H3
InChIKeyMMFDHGIHHGJJCC-UHFFFAOYSA-N
MW360.59 g/mol
LogP6.93
Rot. Bonds2

About 1-[3-(1-adamantyl)-5-methylphenyl]adamantane

1-[3-(1-adamantyl)-5-methylphenyl]adamantane (PubChem CID 178165770) has the molecular formula C27H36 and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-5-methylphenyl]adamantane.

Molecular Properties

Compound Name1-[3-(1-adamantyl)-5-methylphenyl]adamantane
PubChem CID178165770
Molecular FormulaC27H36
Molecular Weight360.59 g/mol
Exact Mass360.28
IUPAC Name1-[3-(1-adamantyl)-5-methylphenyl]adamantane
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H36/c1-17-2-24(26-11-18-4-19(12-26)6-20(5-18)13-26)10-25(3-17)27-14-21-7-22(15-27)9-23(8-21)16-27/h2-3,10,18-23H,4-9,11-16H2,1H3
InChIKeyMMFDHGIHHGJJCC-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)-5-methylphenyl]adamantane?
The IUPAC name of 1-[3-(1-adamantyl)-5-methylphenyl]adamantane (CID 178165770) is 1-[3-(1-adamantyl)-5-methylphenyl]adamantane.
What is the SMILES notation for 1-[3-(1-adamantyl)-5-methylphenyl]adamantane?
The canonical SMILES for 1-[3-(1-adamantyl)-5-methylphenyl]adamantane is Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[3-(1-adamantyl)-5-methylphenyl]adamantane?
The InChIKey is MMFDHGIHHGJJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36/c1-17-2-24(26-11-18-4-19(12-26)6-20(5-18)13-26)10-25(3-17)27-14-21-7-22(15-27)9-23(8-21)16-27/h2-3,10,18-23H,4-9,11-16H2,1H3.
What are the key properties of 1-[3-(1-adamantyl)-5-methylphenyl]adamantane?
1-[3-(1-adamantyl)-5-methylphenyl]adamantane has a molecular weight of 360.59 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)-5-methylphenyl]adamantane is sourced from PubChem (CID 178165770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).