propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione

C58H42N8O4 — CID 158329799

About propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione

propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione (PubChem CID 158329799) has the molecular formula C58H42N8O4 and a molecular weight of 915.03 g/mol. Its IUPAC name is propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione.

Molecular Properties

• Compound Name: propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
• PubChem CID: 158329799
• Molecular Formula: C58H42N8O4
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.33
• IUPAC Name: propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
• SMILES: CCC.CCC.O=C1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C2Nc3ccccc3N12.O=c1c2ccc3c4c(ccc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31
• InChI: InChI=1S/C26H12N4O2.C26H14N4O2.2C3H8/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25;31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25;2*1-3-2/h1-12H;1-12,23,27H;2*3H2,1-2H3
• InChIKey: GPWAYPOQVOIRAP-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 135.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.03
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?

The IUPAC name of propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione (CID 158329799) is propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione.

What is the SMILES notation for propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?

The canonical SMILES for propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione is CCC.CCC.O=C1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C2Nc3ccccc3N12.O=c1c2ccc3c4c(ccc(c24)c2nc4ccccc4n12)c(=O)n1c2ccccc2nc31.

What is the InChIKey of propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?

The InChIKey is GPWAYPOQVOIRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4O2.C26H14N4O2.2C3H8/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25;31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25;2*1-3-2/h1-12H;1-12,23,27H;2*3H2,1-2H3.

What are the key properties of propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione?

propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione has a molecular weight of 915.03 g/mol, XLogP of 11.85, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propane;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,18,20,22,26(30),27-dodecaene-11,16-dione;3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione is sourced from PubChem (CID 158329799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).