4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol

C30H42O2 — CID 162348748

IUPAC4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol
SMILESCC(C)(C)c1c(C2C3CC4CC(C3)CC2C4)c(O)cc(O)c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H42O2/c1-30(2,3)29-27(25-19-6-15-4-16(8-19)9-20(25)7-15)23(31)14-24(32)28(29)26-21-10-17-5-18(12-21)13-22(26)11-17/h14-22,25-26,31-32H,4-13H2,1-3H3
InChIKeyMYAFHJAEFNRHIG-UHFFFAOYSA-N
MW434.66 g/mol
LogP7.47
Rot. Bonds2

About 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol

4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol (PubChem CID 162348748) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol.

Molecular Properties

Compound Name4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol
PubChem CID162348748
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol
SMILESCC(C)(C)c1c(C2C3CC4CC(C3)CC2C4)c(O)cc(O)c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C30H42O2/c1-30(2,3)29-27(25-19-6-15-4-16(8-19)9-20(25)7-15)23(31)14-24(32)28(29)26-21-10-17-5-18(12-21)13-22(26)11-17/h14-22,25-26,31-32H,4-13H2,1-3H3
InChIKeyMYAFHJAEFNRHIG-UHFFFAOYSA-N
XLogP7.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol?
The IUPAC name of 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol (CID 162348748) is 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol.
What is the SMILES notation for 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol?
The canonical SMILES for 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol is CC(C)(C)c1c(C2C3CC4CC(C3)CC2C4)c(O)cc(O)c1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol?
The InChIKey is MYAFHJAEFNRHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2/c1-30(2,3)29-27(25-19-6-15-4-16(8-19)9-20(25)7-15)23(31)14-24(32)28(29)26-21-10-17-5-18(12-21)13-22(26)11-17/h14-22,25-26,31-32H,4-13H2,1-3H3.
What are the key properties of 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol?
4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol has a molecular weight of 434.66 g/mol, XLogP of 7.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-adamantyl)-5-tert-butylbenzene-1,3-diol is sourced from PubChem (CID 162348748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).