7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone

C38H36N4O4 — CID 46849483

About 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone

7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone (PubChem CID 46849483) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone.

Molecular Properties

• Compound Name: 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone
• PubChem CID: 46849483
• Molecular Formula: C38H36N4O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.27
• IUPAC Name: 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6[nH]c(=O)nc6c6ccc(c7ccc(c2c37)C1=O)c4c56
• InChI: InChI=1S/C38H36N4O4/c1-3-5-7-9-11-21(12-10-8-6-4-2)41-35(43)27-18-14-24-22-13-17-26-32-29(37(45)42-34(26)39-38(46)40-42)20-16-23(30(22)32)25-15-19-28(36(41)44)33(27)31(24)25/h13-21H,3-12H2,1-2H3,(H,40,46)
• InChIKey: SQABMRXTPQSUMJ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone?

The IUPAC name of 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone (CID 46849483) is 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone.

What is the SMILES notation for 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone?

The canonical SMILES for 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c(=O)n6[nH]c(=O)nc6c6ccc(c7ccc(c2c37)C1=O)c4c56.

What is the InChIKey of 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone?

The InChIKey is SQABMRXTPQSUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-3-5-7-9-11-21(12-10-8-6-4-2)41-35(43)27-18-14-24-22-13-17-26-32-29(37(45)42-34(26)39-38(46)40-42)20-16-23(30(22)32)25-15-19-28(36(41)44)33(27)31(24)25/h13-21H,3-12H2,1-2H3,(H,40,46).

What are the key properties of 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone?

7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone has a molecular weight of 612.73 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone is sourced from PubChem (CID 46849483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).