2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid

C66H74O6 — CID 87430895

IUPAC2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(C34CC5CC(C3)CC(C36CC7CC(CC(c8ccc(Oc9cccc(C(=O)O)c9C9C%10CC%11CC(C%10)CC9C%11)cc8)(C7)C3)C6)(C5)C4)cc2)c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C66H74O6/c67-61(68)53-3-1-5-55(59(53)57-45-19-37-15-38(21-45)22-46(57)20-37)71-51-11-7-49(8-12-51)63-27-41-17-42(28-63)32-65(31-41,35-63)66-33-43-18-44(34-66)30-64(29-43,36-66)50-9-13-52(14-10-50)72-56-6-2-4-54(62(69)70)60(56)58-47-23-39-16-40(25-47)26-48(58)24-39/h1-14,37-48,57-58H,15-36H2,(H,67,68)(H,69,70)
InChIKeyUXUYAMHVYILACL-UHFFFAOYSA-N
MW963.31 g/mol
LogP16.12
Rot. Bonds11

About 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid

2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid (PubChem CID 87430895) has the molecular formula C66H74O6 and a molecular weight of 963.31 g/mol. Its IUPAC name is 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid
PubChem CID87430895
Molecular FormulaC66H74O6
Molecular Weight963.31 g/mol
Exact Mass962.55
IUPAC Name2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(C34CC5CC(C3)CC(C36CC7CC(CC(c8ccc(Oc9cccc(C(=O)O)c9C9C%10CC%11CC(C%10)CC9C%11)cc8)(C7)C3)C6)(C5)C4)cc2)c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C66H74O6/c67-61(68)53-3-1-5-55(59(53)57-45-19-37-15-38(21-45)22-46(57)20-37)71-51-11-7-49(8-12-51)63-27-41-17-42(28-63)32-65(31-41,35-63)66-33-43-18-44(34-66)30-64(29-43,36-66)50-9-13-52(14-10-50)72-56-6-2-4-54(62(69)70)60(56)58-47-23-39-16-40(25-47)26-48(58)24-39/h1-14,37-48,57-58H,15-36H2,(H,67,68)(H,69,70)
InChIKeyUXUYAMHVYILACL-UHFFFAOYSA-N
XLogP16.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.31
LogP ≤ 516.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(1-adamantyl)anilino]-hydroxymethyl]phenoxy]benzoic acid
CID 155134364
2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
CID 67520176
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
4-[4-(1-adamantyl)-2-[5-(1-adamantyl)-2-(3,4-dicarboxyphenoxy)phenyl]phenoxy]phthalic acid
CID 67506666
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
[4-[3-(4-sulfamoyloxyphenyl)-1-adamantyl]phenyl] sulfamate
CID 122191570
4-[2,4-bis(1-adamantyl)-5-(3,4-dicarboxyphenoxy)phenoxy]phthalic acid
CID 67506832
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
4-[2-[2-[2-(3,4-dicarboxyphenoxy)phenyl]-2-adamantyl]phenoxy]phthalic acid
CID 67507107
3-(1-adamantyl)phthalic acid
CID 141137519
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
CID 155697042

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid?
The IUPAC name of 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid (CID 87430895) is 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid?
The canonical SMILES for 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2ccc(C34CC5CC(C3)CC(C36CC7CC(CC(c8ccc(Oc9cccc(C(=O)O)c9C9C%10CC%11CC(C%10)CC9C%11)cc8)(C7)C3)C6)(C5)C4)cc2)c1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid?
The InChIKey is UXUYAMHVYILACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74O6/c67-61(68)53-3-1-5-55(59(53)57-45-19-37-15-38(21-45)22-46(57)20-37)71-51-11-7-49(8-12-51)63-27-41-17-42(28-63)32-65(31-41,35-63)66-33-43-18-44(34-66)30-64(29-43,36-66)50-9-13-52(14-10-50)72-56-6-2-4-54(62(69)70)60(56)58-47-23-39-16-40(25-47)26-48(58)24-39/h1-14,37-48,57-58H,15-36H2,(H,67,68)(H,69,70).
What are the key properties of 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid?
2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid has a molecular weight of 963.31 g/mol, XLogP of 16.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-3-[4-[3-[3-[4-[2-(2-adamantyl)-3-carboxyphenoxy]phenyl]-1-adamantyl]-1-adamantyl]phenoxy]benzoic acid is sourced from PubChem (CID 87430895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).