6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine

C88H70N12O8 — CID 155644680

About 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine

6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine (PubChem CID 155644680) has the molecular formula C88H70N12O8 and a molecular weight of 1423.60 g/mol. Its IUPAC name is 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine.

Molecular Properties

• Compound Name: 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine
• PubChem CID: 155644680
• Molecular Formula: C88H70N12O8
• Molecular Weight: 1423.60 g/mol
• Exact Mass: 1422.54
• IUPAC Name: 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine
• SMILES: COc1cccc(N(c2cccc(OC)c2)c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(N(c6cccc(OC)c6)c6cccc(OC)c6)cc52)-c2ccc(N(c5cccc(OC)c5)c5cccc(OC)c5)cc2-4)c2ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc32)c1
• InChI: InChI=1S/C88H70N12O8/c1-101-65-25-9-17-53(41-65)97(54-18-10-26-66(42-54)102-2)61-33-37-73-77(49-61)85-89-81(73)94-86-79-51-63(99(57-21-13-29-69(45-57)105-5)58-22-14-30-70(46-58)106-6)35-39-75(79)83(91-86)96-88-80-52-64(100(59-23-15-31-71(47-59)107-7)60-24-16-32-72(48-60)108-8)36-40-76(80)84(92-88)95-87-78-50-62(34-38-74(78)82(90-87)93-85)98(55-19-11-27-67(43-55)103-3)56-20-12-28-68(44-56)104-4/h9-52H,1-8H3,(H2,89,90,91,92,93,94,95,96)
• InChIKey: SDIDLNVUWCBRIU-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 195.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.60
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?

The IUPAC name of 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine (CID 155644680) is 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine.

What is the SMILES notation for 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?

The canonical SMILES for 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine is COc1cccc(N(c2cccc(OC)c2)c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(N(c6cccc(OC)c6)c6cccc(OC)c6)cc52)-c2ccc(N(c5cccc(OC)c5)c5cccc(OC)c5)cc2-4)c2ccc(N(c4cccc(OC)c4)c4cccc(OC)c4)cc32)c1.

What is the InChIKey of 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?

The InChIKey is SDIDLNVUWCBRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H70N12O8/c1-101-65-25-9-17-53(41-65)97(54-18-10-26-66(42-54)102-2)61-33-37-73-77(49-61)85-89-81(73)94-86-79-51-63(99(57-21-13-29-69(45-57)105-5)58-22-14-30-70(46-58)106-6)35-39-75(79)83(91-86)96-88-80-52-64(100(59-23-15-31-71(47-59)107-7)60-24-16-32-72(48-60)108-8)36-40-76(80)84(92-88)95-87-78-50-62(34-38-74(78)82(90-87)93-85)98(55-19-11-27-67(43-55)103-3)56-20-12-28-68(44-56)104-4/h9-52H,1-8H3,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine?

6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine has a molecular weight of 1423.60 g/mol, XLogP of 20.82, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N,15-N,15-N,24-N,24-N,33-N,33-N-octakis(3-methoxyphenyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine is sourced from PubChem (CID 155644680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).