[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate

C52H52O4 — CID 91420248

IUPAC[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
SMILESCC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)OCc5ccc6cc(-c7ccc(O)c(C89CC%10CC(CC(C%10)C8)C9)c7)ccc6c5)c(O)c4)ccc3cc21
InChIInChI=1S/C52H52O4/c1-50(2)15-16-51(3,4)45-25-42-22-38(9-10-40(42)23-44(45)50)41-11-13-43(48(54)26-41)49(55)56-30-31-5-6-36-21-37(8-7-35(36)20-31)39-12-14-47(53)46(24-39)52-27-32-17-33(28-52)19-34(18-32)29-52/h5-14,20-26,32-34,53-54H,15-19,27-30H2,1-4H3
InChIKeyBSZLGFAFJJXWNY-UHFFFAOYSA-N
MW740.98 g/mol
LogP12.91
Rot. Bonds6

About [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate

[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate (PubChem CID 91420248) has the molecular formula C52H52O4 and a molecular weight of 740.98 g/mol. Its IUPAC name is [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate.

Molecular Properties

Compound Name[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
PubChem CID91420248
Molecular FormulaC52H52O4
Molecular Weight740.98 g/mol
Exact Mass740.39
IUPAC Name[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
SMILESCC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)OCc5ccc6cc(-c7ccc(O)c(C89CC%10CC(CC(C%10)C8)C9)c7)ccc6c5)c(O)c4)ccc3cc21
InChIInChI=1S/C52H52O4/c1-50(2)15-16-51(3,4)45-25-42-22-38(9-10-40(42)23-44(45)50)41-11-13-43(48(54)26-41)49(55)56-30-31-5-6-36-21-37(8-7-35(36)20-31)39-12-14-47(53)46(24-39)52-27-32-17-33(28-52)19-34(18-32)29-52/h5-14,20-26,32-34,53-54H,15-19,27-30H2,1-4H3
InChIKeyBSZLGFAFJJXWNY-UHFFFAOYSA-N
XLogP12.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 512.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
The IUPAC name of [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate (CID 91420248) is [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate.
What is the SMILES notation for [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
The canonical SMILES for [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate is CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)OCc5ccc6cc(-c7ccc(O)c(C89CC%10CC(CC(C%10)C8)C9)c7)ccc6c5)c(O)c4)ccc3cc21.
What is the InChIKey of [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
The InChIKey is BSZLGFAFJJXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52O4/c1-50(2)15-16-51(3,4)45-25-42-22-38(9-10-40(42)23-44(45)50)41-11-13-43(48(54)26-41)49(55)56-30-31-5-6-36-21-37(8-7-35(36)20-31)39-12-14-47(53)46(24-39)52-27-32-17-33(28-52)19-34(18-32)29-52/h5-14,20-26,32-34,53-54H,15-19,27-30H2,1-4H3.
What are the key properties of [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate?
[6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate has a molecular weight of 740.98 g/mol, XLogP of 12.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate is sourced from PubChem (CID 91420248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).