5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene

C61H58N4O+2 — CID 159628612

About 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene

5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene (PubChem CID 159628612) has the molecular formula C61H58N4O+2 and a molecular weight of 863.16 g/mol. Its IUPAC name is 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene.

Molecular Properties

• Compound Name: 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene
• PubChem CID: 159628612
• Molecular Formula: C61H58N4O+2
• Molecular Weight: 863.16 g/mol
• Exact Mass: 862.46
• IUPAC Name: 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene
• SMILES: CC1(C)c2ccccc2N2c3cccc4c3C35c6c2c1cc1c6N(c2ccccc2C1(C)C)c1cc(C26CC7CC(CC(C7)C2)C6)cc([n+]13)-c1cc(C23CC6CC(CC(C6)C2)C3)cc([n+]15)O4
• InChI: InChI=1S/C61H58N4O/c1-57(2)41-10-5-7-12-45(41)62-47-14-9-15-50-53(47)61-54-55(62)43(57)26-44-56(54)63(46-13-8-6-11-42(46)58(44,3)4)51-24-39(59-27-33-16-34(28-59)18-35(17-33)29-59)22-48(64(51)61)49-23-40(25-52(66-50)65(49)61)60-30-36-19-37(31-60)21-38(20-36)32-60/h5-15,22-26,33-38H,16-21,27-32H2,1-4H3/q+2
• InChIKey: YQDWQYARZHDKPB-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 23.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.16
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene?

The IUPAC name of 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene (CID 159628612) is 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene.

What is the SMILES notation for 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene?

The canonical SMILES for 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene is CC1(C)c2ccccc2N2c3cccc4c3C35c6c2c1cc1c6N(c2ccccc2C1(C)C)c1cc(C26CC7CC(CC(C7)C2)C6)cc([n+]13)-c1cc(C23CC6CC(CC(C6)C2)C3)cc([n+]15)O4.

What is the InChIKey of 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene?

The InChIKey is YQDWQYARZHDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N4O/c1-57(2)41-10-5-7-12-45(41)62-47-14-9-15-50-53(47)61-54-55(62)43(57)26-44-56(54)63(46-13-8-6-11-42(46)58(44,3)4)51-24-39(59-27-33-16-34(28-59)18-35(17-33)29-59)22-48(64(51)61)49-23-40(25-52(66-50)65(49)61)60-30-36-19-37(31-60)21-38(20-36)32-60/h5-15,22-26,33-38H,16-21,27-32H2,1-4H3/q+2.

What are the key properties of 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene?

5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene has a molecular weight of 863.16 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,37-bis(1-adamantyl)-15,15,21,21-tetramethyl-34-oxa-8,28-diaza-2,40-diazoniadodecacyclo[27.11.1.116,20.01,18.02,7.03,39.08,17.09,14.019,28.022,27.033,41.035,40]dotetraconta-2,4,6,9,11,13,16,18,20(42),22,24,26,29(41),30,32,35,37,39-octadecaene is sourced from PubChem (CID 159628612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).