4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione

C58H49N11O4 — CID 159379712

About 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione

4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione (PubChem CID 159379712) has the molecular formula C58H49N11O4 and a molecular weight of 964.10 g/mol. Its IUPAC name is 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione.

Molecular Properties

• Compound Name: 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione
• PubChem CID: 159379712
• Molecular Formula: C58H49N11O4
• Molecular Weight: 964.10 g/mol
• Exact Mass: 963.40
• IUPAC Name: 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione
• SMILES: C.O=C1NC(=O)C2=C1c1cn(c3ccccc13)Cc1cccc(n1)Cn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCCc1cccc(n1)CCCCn1cc2c2cccnc21
• InChI: InChI=1S/C31H28N6O2.C26H17N5O2.CH4/c38-30-26-24-18-36(28-22(24)12-6-14-32-28)16-3-1-8-20-10-5-11-21(34-20)9-2-4-17-37-19-25(27(26)31(39)35-30)23-13-7-15-33-29(23)37;32-25-22-19-13-30(21-9-2-1-7-17(19)21)11-15-5-3-6-16(28-15)12-31-14-20(23(22)26(33)29-25)18-8-4-10-27-24(18)31;/h5-7,10-15,18-19H,1-4,8-9,16-17H2,(H,35,38,39);1-10,13-14H,11-12H2,(H,29,32,33);1H4
• InChIKey: LKTFDJQKAXZFSS-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 176.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.10
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione?

The IUPAC name of 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione (CID 159379712) is 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione.

What is the SMILES notation for 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione?

The canonical SMILES for 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione is C.O=C1NC(=O)C2=C1c1cn(c3ccccc13)Cc1cccc(n1)Cn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCCCc1cccc(n1)CCCCn1cc2c2cccnc21.

What is the InChIKey of 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione?

The InChIKey is LKTFDJQKAXZFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2.C26H17N5O2.CH4/c38-30-26-24-18-36(28-22(24)12-6-14-32-28)16-3-1-8-20-10-5-11-21(34-20)9-2-4-17-37-19-25(27(26)31(39)35-30)23-13-7-15-33-29(23)37;32-25-22-19-13-30(21-9-2-1-7-17(19)21)11-15-5-3-6-16(28-15)12-31-14-20(23(22)26(33)29-25)18-8-4-10-27-24(18)31;/h5-7,10-15,18-19H,1-4,8-9,16-17H2,(H,35,38,39);1-10,13-14H,11-12H2,(H,29,32,33);1H4.

What are the key properties of 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione?

4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione has a molecular weight of 964.10 g/mol, XLogP of 8.71, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12,14,28,30,36-hexazaheptacyclo[26.6.1.17,14.119,23.02,6.08,13.029,34]heptatriaconta-1(35),2(6),7(37),8(13),9,11,19,21,23(36),29(34),30,32-dodecaene-3,5-dione;methane;4,12,14,22,30-pentazaheptacyclo[20.6.1.17,14.116,20.02,6.08,13.023,28]hentriaconta-1(29),2(6),7(31),8(13),9,11,16,18,20(30),23,25,27-dodecaene-3,5-dione is sourced from PubChem (CID 159379712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).