15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid

C51H24F9N11O5 — CID 136866407

About 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid

15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid (PubChem CID 136866407) has the molecular formula C51H24F9N11O5 and a molecular weight of 1041.81 g/mol. Its IUPAC name is 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid.

Molecular Properties

• Compound Name: 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid
• PubChem CID: 136866407
• Molecular Formula: C51H24F9N11O5
• Molecular Weight: 1041.81 g/mol
• Exact Mass: 1041.18
• IUPAC Name: 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(Oc2ccc(C(F)(F)F)nc2)cc1-6)c1ccc(Oc2ccc(C(F)(F)F)nc2)cc51)-c1ccc(Oc2ccc(C(F)(F)F)nc2)cc1-4
• InChI: InChI=1S/C51H24F9N11O5/c52-49(53,54)37-12-5-26(19-61-37)74-23-2-9-30-34(16-23)46-67-41(30)65-44-33-15-22(48(72)73)1-8-29(33)40(64-44)66-45-35-17-24(75-27-6-13-38(62-20-27)50(55,56)57)3-10-31(35)42(68-45)70-47-36-18-25(4-11-32(36)43(69-46)71-47)76-28-7-14-39(63-21-28)51(58,59)60/h1-21H,(H,72,73)(H2,64,65,66,67,68,69,70,71)
• InChIKey: MHFNJPXLNLOCOF-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 212.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.81
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?

The IUPAC name of 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid (CID 136866407) is 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid.

What is the SMILES notation for 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?

The canonical SMILES for 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid is O=C(O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(Oc2ccc(C(F)(F)F)nc2)cc1-6)c1ccc(Oc2ccc(C(F)(F)F)nc2)cc51)-c1ccc(Oc2ccc(C(F)(F)F)nc2)cc1-4.

What is the InChIKey of 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?

The InChIKey is MHFNJPXLNLOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24F9N11O5/c52-49(53,54)37-12-5-26(19-61-37)74-23-2-9-30-34(16-23)46-67-41(30)65-44-33-15-22(48(72)73)1-8-29(33)40(64-44)66-45-35-17-24(75-27-6-13-38(62-20-27)50(55,56)57)3-10-31(35)42(68-45)70-47-36-18-25(4-11-32(36)43(69-46)71-47)76-28-7-14-39(63-21-28)51(58,59)60/h1-21H,(H,72,73)(H2,64,65,66,67,68,69,70,71).

What are the key properties of 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?

15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid has a molecular weight of 1041.81 g/mol, XLogP of 13.19, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15,24,33-tris[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 136866407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).