24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one

C29H16N4O — CID 164528148

About 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one

24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one (PubChem CID 164528148) has the molecular formula C29H16N4O and a molecular weight of 436.47 g/mol. Its IUPAC name is 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one.

Molecular Properties

• Compound Name: 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
• PubChem CID: 164528148
• Molecular Formula: C29H16N4O
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.13
• IUPAC Name: 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
• SMILES: O=c1c2ccccc2c2c3c4ccncc4n4c5cnccc5c(cc2n1-c1ccccc1)c34
• InChI: InChI=1S/C29H16N4O/c34-29-20-9-5-4-8-19(20)26-23(32(29)17-6-2-1-3-7-17)14-22-18-10-12-30-15-24(18)33-25-16-31-13-11-21(25)27(26)28(22)33/h1-16H
• InChIKey: JZDPGZXTYKGLMY-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 52.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?

The IUPAC name of 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one (CID 164528148) is 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one.

What is the SMILES notation for 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?

The canonical SMILES for 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one is O=c1c2ccccc2c2c3c4ccncc4n4c5cnccc5c(cc2n1-c1ccccc1)c34.

What is the InChIKey of 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?

The InChIKey is JZDPGZXTYKGLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4O/c34-29-20-9-5-4-8-19(20)26-23(32(29)17-6-2-1-3-7-17)14-22-18-10-12-30-15-24(18)33-25-16-31-13-11-21(25)27(26)28(22)33/h1-16H.

What are the key properties of 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?

24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one has a molecular weight of 436.47 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one is sourced from PubChem (CID 164528148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).