5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine

C88H106N24 — CID 58838806

About 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine

5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine (PubChem CID 58838806) has the molecular formula C88H106N24 and a molecular weight of 1499.98 g/mol. Its IUPAC name is 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine.

Molecular Properties

• Compound Name: 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine
• PubChem CID: 58838806
• Molecular Formula: C88H106N24
• Molecular Weight: 1499.98 g/mol
• Exact Mass: 1498.90
• IUPAC Name: 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine
• SMILES: c1ccc2c(NN3CCCCC3)c3c(c(NN4CCCCC4)c2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(NN5CCCCC5)c5ccccc5c(NN5CCCCC5)c41)-c1c-3c(NN3CCCCC3)c3ccccc3c1NN1CCCCC1)c1c(NN3CCCCC3)c3ccccc3c(NN3CCCCC3)c21
• InChI: InChI=1S/C88H106N24/c1-17-41-105(42-18-1)97-73-57-33-9-10-34-58(57)74(98-106-43-19-2-20-44-106)66-65(73)81-89-82(66)94-84-69-70(78(102-110-51-27-6-28-52-110)62-38-14-13-37-61(62)77(69)101-109-49-25-5-26-50-109)86(91-84)96-88-72-71(79(103-111-53-29-7-30-54-111)63-39-15-16-40-64(63)80(72)104-112-55-31-8-32-56-112)87(92-88)95-85-68-67(83(90-85)93-81)75(99-107-45-21-3-22-46-107)59-35-11-12-36-60(59)76(68)100-108-47-23-4-24-48-108/h9-16,33-40,97-104H,1-8,17-32,41-56H2,(H2,89,90,91,92,93,94,95,96)
• InChIKey: KAYYSLLHMQWKKV-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 231.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.98
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

The IUPAC name of 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine (CID 58838806) is 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine.

What is the SMILES notation for 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

The canonical SMILES for 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine is c1ccc2c(NN3CCCCC3)c3c(c(NN4CCCCC4)c2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(NN5CCCCC5)c5ccccc5c(NN5CCCCC5)c41)-c1c-3c(NN3CCCCC3)c3ccccc3c1NN1CCCCC1)c1c(NN3CCCCC3)c3ccccc3c(NN3CCCCC3)c21.

What is the InChIKey of 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

The InChIKey is KAYYSLLHMQWKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H106N24/c1-17-41-105(42-18-1)97-73-57-33-9-10-34-58(57)74(98-106-43-19-2-20-44-106)66-65(73)81-89-82(66)94-84-69-70(78(102-110-51-27-6-28-52-110)62-38-14-13-37-61(62)77(69)101-109-49-25-5-26-50-109)86(91-84)96-88-72-71(79(103-111-53-29-7-30-54-111)63-39-15-16-40-64(63)80(72)104-112-55-31-8-32-56-112)87(92-88)95-85-68-67(83(90-85)93-81)75(99-107-45-21-3-22-46-107)59-35-11-12-36-60(59)76(68)100-108-47-23-4-24-48-108/h9-16,33-40,97-104H,1-8,17-32,41-56H2,(H2,89,90,91,92,93,94,95,96).

What are the key properties of 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine?

5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine has a molecular weight of 1499.98 g/mol, XLogP of 17.98, 16 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,12-N,18-N,25-N,31-N,38-N,44-N,51-N-octa(piperidin-1-yl)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene-5,12,18,25,31,38,44,51-octamine is sourced from PubChem (CID 58838806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).