14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione

C54H38N2O2 — CID 132564351

About 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione

14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione (PubChem CID 132564351) has the molecular formula C54H38N2O2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione.

Molecular Properties

• Compound Name: 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione
• PubChem CID: 132564351
• Molecular Formula: C54H38N2O2
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.29
• IUPAC Name: 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione
• SMILES: CC(C)(C)c1cc2c3ccccc3c3c4c(c5c6ccccc6c(c1)c2n35)C(=O)c1c(c2c3ccccc3c3cc(C(C)(C)C)cc5c6ccccc6c1n2c35)C4=O
• InChI: InChI=1S/C54H38N2O2/c1-53(2,3)27-23-37-29-15-7-11-19-33(29)47-41-42(48-34-20-12-8-16-30(34)38(24-27)45(37)55(47)48)52(58)44-43(51(41)57)49-35-21-13-9-17-31(35)39-25-28(54(4,5)6)26-40-32-18-10-14-22-36(32)50(44)56(49)46(39)40/h7-26H,1-6H3
• InChIKey: UNEQQCSHUVIEHB-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione?

The IUPAC name of 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione (CID 132564351) is 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione.

What is the SMILES notation for 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione?

The canonical SMILES for 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione is CC(C)(C)c1cc2c3ccccc3c3c4c(c5c6ccccc6c(c1)c2n35)C(=O)c1c(c2c3ccccc3c3cc(C(C)(C)C)cc5c6ccccc6c1n2c35)C4=O.

What is the InChIKey of 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione?

The InChIKey is UNEQQCSHUVIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2O2/c1-53(2,3)27-23-37-29-15-7-11-19-33(29)47-41-42(48-34-20-12-8-16-30(34)38(24-27)45(37)55(47)48)52(58)44-43(51(41)57)49-35-21-13-9-17-31(35)39-25-28(54(4,5)6)26-40-32-18-10-14-22-36(32)50(44)56(49)46(39)40/h7-26H,1-6H3.

What are the key properties of 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione?

14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione has a molecular weight of 746.91 g/mol, XLogP of 13.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione is sourced from PubChem (CID 132564351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).