18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione

C43H38N2O2 — CID 169078210

About 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione

18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione (PubChem CID 169078210) has the molecular formula C43H38N2O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione.

Molecular Properties

• Compound Name: 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione
• PubChem CID: 169078210
• Molecular Formula: C43H38N2O2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.29
• IUPAC Name: 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione
• SMILES: CC(C)(C)c1cc2c3c(c1)c(=O)c1cc4c5ccccc5n(-c5ccccc5)c4c4c(=O)c5cc(C(C)(C)C)cc(c5n3c14)C2(C)C
• InChI: InChI=1S/C43H38N2O2/c1-41(2,3)23-18-28-35-31(20-23)43(7,8)32-21-24(42(4,5)6)19-29-36(32)45(35)38-30(39(28)46)22-27-26-16-12-13-17-33(26)44(25-14-10-9-11-15-25)37(27)34(38)40(29)47/h9-22H,1-8H3
• InChIKey: HSANYPQKWOPVHR-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 43.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione?

The IUPAC name of 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione (CID 169078210) is 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione.

What is the SMILES notation for 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione?

The canonical SMILES for 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione is CC(C)(C)c1cc2c3c(c1)c(=O)c1cc4c5ccccc5n(-c5ccccc5)c4c4c(=O)c5cc(C(C)(C)C)cc(c5n3c14)C2(C)C.

What is the InChIKey of 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione?

The InChIKey is HSANYPQKWOPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2O2/c1-41(2,3)23-18-28-35-31(20-23)43(7,8)32-21-24(42(4,5)6)19-29-36(32)45(35)38-30(39(28)46)22-27-26-16-12-13-17-33(26)44(25-14-10-9-11-15-25)37(27)34(38)40(29)47/h9-22H,1-8H3.

What are the key properties of 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione?

18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione has a molecular weight of 614.79 g/mol, XLogP of 9.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione is sourced from PubChem (CID 169078210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).