4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid

C39H22N8O3 — CID 10305675

About 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid

4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid (PubChem CID 10305675) has the molecular formula C39H22N8O3 and a molecular weight of 650.66 g/mol. Its IUPAC name is 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid
• PubChem CID: 10305675
• Molecular Formula: C39H22N8O3
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.18
• IUPAC Name: 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid
• SMILES: O=C(O)c1ccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2ccccc2-4)cc1
• InChI: InChI=1S/C39H22N8O3/c48-39(49)20-13-15-21(16-14-20)50-22-17-18-29-30(19-22)38-46-36-28-12-6-5-11-27(28)34(44-36)42-32-24-8-2-1-7-23(24)31(40-32)41-33-25-9-3-4-10-26(25)35(43-33)45-37(29)47-38/h1-19H,(H,48,49)(H2,40,41,42,43,44,45,46,47)
• InChIKey: WSYJEZYWQFLCQB-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 155.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid?

The IUPAC name of 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid (CID 10305675) is 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid.

What is the SMILES notation for 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid?

The canonical SMILES for 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)-c2nc4nc(nc5[nH]c(nc6[nH]c(nc-3n2)c2ccccc62)c2ccccc52)-c2ccccc2-4)cc1.

What is the InChIKey of 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid?

The InChIKey is WSYJEZYWQFLCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N8O3/c48-39(49)20-13-15-21(16-14-20)50-22-17-18-29-30(19-22)38-46-36-28-12-6-5-11-27(28)34(44-36)42-32-24-8-2-1-7-23(24)31(40-32)41-33-25-9-3-4-10-26(25)35(43-33)45-37(29)47-38/h1-19H,(H,48,49)(H2,40,41,42,43,44,45,46,47).

What are the key properties of 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid?

4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid has a molecular weight of 650.66 g/mol, XLogP of 8.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yloxy)benzoic acid is sourced from PubChem (CID 10305675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).