bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)

C116H116N6O18 — CID 139184735

IUPACbis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)
SMILESCO.CO.CO.CO.CO.CO.O=C(O)c1ccc(C23CC4CC(c5ccc(C(=O)O)cc5)(C2)CC(c2ccc(C(=O)O)cc2)(C4)C3)cc1.O=C(O)c1ccc(C23CC4CC(c5ccc(C(=O)O)cc5)(C2)CC(c2ccc(C(=O)O)cc2)(C4)C3)cc1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1
InChIInChI=1S/2C31H28O6.3C16H12N2.6CH4O/c2*32-26(33)20-1-7-23(8-2-20)29-13-19-14-30(16-29,24-9-3-21(4-10-24)27(34)35)18-31(15-19,17-29)25-11-5-22(6-12-25)28(36)37;3*1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15;6*1-2/h2*1-12,19H,13-18H2,(H,32,33)(H,34,35)(H,36,37);3*1-12H;6*2H,1H3
InChIKeyWUNDJEKZLWKXTJ-UHFFFAOYSA-N
MW1882.23 g/mol
LogP20.87
Rot. Bonds18

About bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)

bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine) (PubChem CID 139184735) has the molecular formula C116H116N6O18 and a molecular weight of 1882.23 g/mol. Its IUPAC name is bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine).

Molecular Properties

Compound Namebis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)
PubChem CID139184735
Molecular FormulaC116H116N6O18
Molecular Weight1882.23 g/mol
Exact Mass1880.83
IUPAC Namebis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)
SMILESCO.CO.CO.CO.CO.CO.O=C(O)c1ccc(C23CC4CC(c5ccc(C(=O)O)cc5)(C2)CC(c2ccc(C(=O)O)cc2)(C4)C3)cc1.O=C(O)c1ccc(C23CC4CC(c5ccc(C(=O)O)cc5)(C2)CC(c2ccc(C(=O)O)cc2)(C4)C3)cc1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1
InChIInChI=1S/2C31H28O6.3C16H12N2.6CH4O/c2*32-26(33)20-1-7-23(8-2-20)29-13-19-14-30(16-29,24-9-3-21(4-10-24)27(34)35)18-31(15-19,17-29)25-11-5-22(6-12-25)28(36)37;3*1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15;6*1-2/h2*1-12,19H,13-18H2,(H,32,33)(H,34,35)(H,36,37);3*1-12H;6*2H,1H3
InChIKeyWUNDJEKZLWKXTJ-UHFFFAOYSA-N
XLogP20.87
TPSA422.52 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001882.23
LogP ≤ 520.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)?
The IUPAC name of bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine) (CID 139184735) is bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine).
What is the SMILES notation for bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)?
The canonical SMILES for bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine) is CO.CO.CO.CO.CO.CO.O=C(O)c1ccc(C23CC4CC(c5ccc(C(=O)O)cc5)(C2)CC(c2ccc(C(=O)O)cc2)(C4)C3)cc1.O=C(O)c1ccc(C23CC4CC(c5ccc(C(=O)O)cc5)(C2)CC(c2ccc(C(=O)O)cc2)(C4)C3)cc1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.c1cc(-c2ccc(-c3ccncc3)cc2)ccn1.
What is the InChIKey of bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)?
The InChIKey is WUNDJEKZLWKXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H28O6.3C16H12N2.6CH4O/c2*32-26(33)20-1-7-23(8-2-20)29-13-19-14-30(16-29,24-9-3-21(4-10-24)27(34)35)18-31(15-19,17-29)25-11-5-22(6-12-25)28(36)37;3*1-2-14(16-7-11-18-12-8-16)4-3-13(1)15-5-9-17-10-6-15;6*1-2/h2*1-12,19H,13-18H2,(H,32,33)(H,34,35)(H,36,37);3*1-12H;6*2H,1H3.
What are the key properties of bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine)?
bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine) has a molecular weight of 1882.23 g/mol, XLogP of 20.87, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3,5-bis(4-carboxyphenyl)-1-adamantyl]benzoic acid);methanol;tris(4-(4-pyridin-4-ylphenyl)pyridine) is sourced from PubChem (CID 139184735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).