tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid

C55H55N3O12 — CID 139145025

IUPACtris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid
SMILESCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCC)Cc1cc(C(=O)O)cc(c1OCC)Cc1cc(C(=O)O)cc(c1OCC)C2.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C40H40O12.3C5H5N/c1-5-49-33-21-9-23-15-30(38(43)44)17-25(34(23)50-6-2)11-27-19-32(40(47)48)20-28(36(27)52-8-4)12-26-18-31(39(45)46)16-24(35(26)51-7-3)10-22(33)14-29(13-21)37(41)42;3*1-2-4-6-5-3-1/h13-20H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);3*1-5H
InChIKeyRWMNUAAUFCKRBZ-UHFFFAOYSA-N
MW950.05 g/mol
LogP10.00
Rot. Bonds12

About tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid

tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid (PubChem CID 139145025) has the molecular formula C55H55N3O12 and a molecular weight of 950.05 g/mol. Its IUPAC name is tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid.

Molecular Properties

Compound Nametris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid
PubChem CID139145025
Molecular FormulaC55H55N3O12
Molecular Weight950.05 g/mol
Exact Mass949.38
IUPAC Nametris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid
SMILESCCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCC)Cc1cc(C(=O)O)cc(c1OCC)Cc1cc(C(=O)O)cc(c1OCC)C2.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C40H40O12.3C5H5N/c1-5-49-33-21-9-23-15-30(38(43)44)17-25(34(23)50-6-2)11-27-19-32(40(47)48)20-28(36(27)52-8-4)12-26-18-31(39(45)46)16-24(35(26)51-7-3)10-22(33)14-29(13-21)37(41)42;3*1-2-4-6-5-3-1/h13-20H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);3*1-5H
InChIKeyRWMNUAAUFCKRBZ-UHFFFAOYSA-N
XLogP10.00
TPSA224.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.05
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid?
The IUPAC name of tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid (CID 139145025) is tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid.
What is the SMILES notation for tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid?
The canonical SMILES for tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid is CCOc1c2cc(C(=O)O)cc1Cc1cc(C(=O)O)cc(c1OCC)Cc1cc(C(=O)O)cc(c1OCC)Cc1cc(C(=O)O)cc(c1OCC)C2.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid?
The InChIKey is RWMNUAAUFCKRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O12.3C5H5N/c1-5-49-33-21-9-23-15-30(38(43)44)17-25(34(23)50-6-2)11-27-19-32(40(47)48)20-28(36(27)52-8-4)12-26-18-31(39(45)46)16-24(35(26)51-7-3)10-22(33)14-29(13-21)37(41)42;3*1-2-4-6-5-3-1/h13-20H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);3*1-5H.
What are the key properties of tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid?
tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid has a molecular weight of 950.05 g/mol, XLogP of 10.00, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(pyridine);25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid is sourced from PubChem (CID 139145025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).