3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

C40H38O4 — CID 71141865

IUPAC3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESCC(C)(C)c1ccc(O)c(-c2cc3ccccc3c(-c3c(O)c(-c4cc(C(C)(C)C)ccc4O)cc4ccccc34)c2O)c1
InChIInChI=1S/C40H38O4/c1-39(2,3)25-15-17-33(41)29(21-25)31-19-23-11-7-9-13-27(23)35(37(31)43)36-28-14-10-8-12-24(28)20-32(38(36)44)30-22-26(40(4,5)6)16-18-34(30)42/h7-22,41-44H,1-6H3
InChIKeyHSFPABJANHACSR-UHFFFAOYSA-N
MW582.74 g/mol
LogP10.41
Rot. Bonds3

About 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (PubChem CID 71141865) has the molecular formula C40H38O4 and a molecular weight of 582.74 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
PubChem CID71141865
Molecular FormulaC40H38O4
Molecular Weight582.74 g/mol
Exact Mass582.28
IUPAC Name3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESCC(C)(C)c1ccc(O)c(-c2cc3ccccc3c(-c3c(O)c(-c4cc(C(C)(C)C)ccc4O)cc4ccccc34)c2O)c1
InChIInChI=1S/C40H38O4/c1-39(2,3)25-15-17-33(41)29(21-25)31-19-23-11-7-9-13-27(23)35(37(31)43)36-28-14-10-8-12-24(28)20-32(38(36)44)30-22-26(40(4,5)6)16-18-34(30)42/h7-22,41-44H,1-6H3
InChIKeyHSFPABJANHACSR-UHFFFAOYSA-N
XLogP10.41
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 510.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (CID 71141865) is 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is CC(C)(C)c1ccc(O)c(-c2cc3ccccc3c(-c3c(O)c(-c4cc(C(C)(C)C)ccc4O)cc4ccccc34)c2O)c1.
What is the InChIKey of 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The InChIKey is HSFPABJANHACSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O4/c1-39(2,3)25-15-17-33(41)29(21-25)31-19-23-11-7-9-13-27(23)35(37(31)43)36-28-14-10-8-12-24(28)20-32(38(36)44)30-22-26(40(4,5)6)16-18-34(30)42/h7-22,41-44H,1-6H3.
What are the key properties of 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol has a molecular weight of 582.74 g/mol, XLogP of 10.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-hydroxyphenyl)-1-[3-(5-tert-butyl-2-hydroxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 71141865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).