6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione

C40H20N4O4 — CID 102226437

About 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione

6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione (PubChem CID 102226437) has the molecular formula C40H20N4O4 and a molecular weight of 620.62 g/mol. Its IUPAC name is 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione.

Molecular Properties

• Compound Name: 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
• PubChem CID: 102226437
• Molecular Formula: C40H20N4O4
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.15
• IUPAC Name: 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
• SMILES: O=C(c1ccccc1)c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)c7ccccc7)cc6nc5c5ccc(c(=O)n21)c3c45
• InChI: InChI=1S/C40H20N4O4/c45-35(21-7-3-1-4-8-21)23-11-17-31-29(19-23)41-37-25-13-15-28-34-26(14-16-27(33(25)34)39(47)43(31)37)38-42-30-20-24(12-18-32(30)44(38)40(28)48)36(46)22-9-5-2-6-10-22/h1-20H
• InChIKey: WRYAGQNLKHNZHS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 102.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?

The IUPAC name of 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione (CID 102226437) is 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione.

What is the SMILES notation for 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?

The canonical SMILES for 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione is O=C(c1ccccc1)c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)c7ccccc7)cc6nc5c5ccc(c(=O)n21)c3c45.

What is the InChIKey of 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?

The InChIKey is WRYAGQNLKHNZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N4O4/c45-35(21-7-3-1-4-8-21)23-11-17-31-29(19-23)41-37-25-13-15-28-34-26(14-16-27(33(25)34)39(47)43(31)37)38-42-30-20-24(12-18-32(30)44(38)40(28)48)36(46)22-9-5-2-6-10-22/h1-20H.

What are the key properties of 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?

6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione has a molecular weight of 620.62 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-dibenzoyl-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(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione is sourced from PubChem (CID 102226437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).