7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione

C44H20N4O2 — CID 58185795

About 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione

7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione (PubChem CID 58185795) has the molecular formula C44H20N4O2 and a molecular weight of 636.67 g/mol. Its IUPAC name is 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione.

Molecular Properties

• Compound Name: 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
• PubChem CID: 58185795
• Molecular Formula: C44H20N4O2
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.16
• IUPAC Name: 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
• SMILES: O=c1c2ccc3c4ccc5c(=O)n6c(nc7ccc8ccccc8c76)c6ccc(c7ccc(c2c37)c2nc3c7ccccc7ccc3n12)c4c56
• InChI: InChI=1S/C44H20N4O2/c49-43-31-17-13-27-28-14-18-32-37-29(41-45-33-19-9-22-6-2-4-8-24(22)40(33)48(41)44(32)50)15-11-25(35(28)37)26-12-16-30(38(31)36(26)27)42-46-39-23-7-3-1-5-21(23)10-20-34(39)47(42)43/h1-20H
• InChIKey: JSYBCURWTIYOTB-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?

The IUPAC name of 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione (CID 58185795) is 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione.

What is the SMILES notation for 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?

The canonical SMILES for 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione is O=c1c2ccc3c4ccc5c(=O)n6c(nc7ccc8ccccc8c76)c6ccc(c7ccc(c2c37)c2nc3c7ccccc7ccc3n12)c4c56.

What is the InChIKey of 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?

The InChIKey is JSYBCURWTIYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N4O2/c49-43-31-17-13-27-28-14-18-32-37-29(41-45-33-19-9-22-6-2-4-8-24(22)40(33)48(41)44(32)50)15-11-25(35(28)37)26-12-16-30(38(31)36(26)27)42-46-39-23-7-3-1-5-21(23)10-20-34(39)47(42)43/h1-20H.

What are the key properties of 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione?

7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione has a molecular weight of 636.67 g/mol, XLogP of 9.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione is sourced from PubChem (CID 58185795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).