4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol

C44H46O4 — CID 70514637

IUPAC4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol
SMILESCC(C)c1cc(O)ccc1C(C)(CCC(C)(c1ccc(O)c2ccccc12)c1ccc(O)c2ccccc12)c1ccc(O)cc1C(C)C
InChIInChI=1S/C44H46O4/c1-27(2)35-25-29(45)15-17-39(35)44(6,40-18-16-30(46)26-36(40)28(3)4)24-23-43(5,37-19-21-41(47)33-13-9-7-11-31(33)37)38-20-22-42(48)34-14-10-8-12-32(34)38/h7-22,25-28,45-48H,23-24H2,1-6H3
InChIKeyXSOPOPHQYXZVAF-UHFFFAOYSA-N
MW638.85 g/mol
LogP11.15
Rot. Bonds9

About 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol

4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol (PubChem CID 70514637) has the molecular formula C44H46O4 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol.

Molecular Properties

Compound Name4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol
PubChem CID70514637
Molecular FormulaC44H46O4
Molecular Weight638.85 g/mol
Exact Mass638.34
IUPAC Name4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol
SMILESCC(C)c1cc(O)ccc1C(C)(CCC(C)(c1ccc(O)c2ccccc12)c1ccc(O)c2ccccc12)c1ccc(O)cc1C(C)C
InChIInChI=1S/C44H46O4/c1-27(2)35-25-29(45)15-17-39(35)44(6,40-18-16-30(46)26-36(40)28(3)4)24-23-43(5,37-19-21-41(47)33-13-9-7-11-31(33)37)38-20-22-42(48)34-14-10-8-12-32(34)38/h7-22,25-28,45-48H,23-24H2,1-6H3
InChIKeyXSOPOPHQYXZVAF-UHFFFAOYSA-N
XLogP11.15
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol?
The IUPAC name of 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol (CID 70514637) is 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol.
What is the SMILES notation for 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol?
The canonical SMILES for 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol is CC(C)c1cc(O)ccc1C(C)(CCC(C)(c1ccc(O)c2ccccc12)c1ccc(O)c2ccccc12)c1ccc(O)cc1C(C)C.
What is the InChIKey of 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol?
The InChIKey is XSOPOPHQYXZVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46O4/c1-27(2)35-25-29(45)15-17-39(35)44(6,40-18-16-30(46)26-36(40)28(3)4)24-23-43(5,37-19-21-41(47)33-13-9-7-11-31(33)37)38-20-22-42(48)34-14-10-8-12-32(34)38/h7-22,25-28,45-48H,23-24H2,1-6H3.
What are the key properties of 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol?
4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol has a molecular weight of 638.85 g/mol, XLogP of 11.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxynaphthalen-1-yl)-5,5-bis(4-hydroxy-2-propan-2-ylphenyl)hexan-2-yl]naphthalen-1-ol is sourced from PubChem (CID 70514637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).