7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione

C44H20N4O2 — CID 15440738

IUPAC7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cccc7cccc(c73)n12)c46)c(=O)n1c2cccc3cccc(nc51)c32
InChIInChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H
InChIKeyMDFFDZMXEZGZPB-UHFFFAOYSA-N
MW636.67 g/mol
LogP9.55
Rot. Bonds

About 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione

7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione (PubChem CID 15440738) has the molecular formula C44H20N4O2 and a molecular weight of 636.67 g/mol. Its IUPAC name is 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione.

Molecular Properties

Compound Name7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione
PubChem CID15440738
Molecular FormulaC44H20N4O2
Molecular Weight636.67 g/mol
Exact Mass636.16
IUPAC Name7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cccc7cccc(c73)n12)c46)c(=O)n1c2cccc3cccc(nc51)c32
InChIInChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H
InChIKeyMDFFDZMXEZGZPB-UHFFFAOYSA-N
XLogP9.55
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione?
The IUPAC name of 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione (CID 15440738) is 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione.
What is the SMILES notation for 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione?
The canonical SMILES for 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cccc7cccc(c73)n12)c46)c(=O)n1c2cccc3cccc(nc51)c32.
What is the InChIKey of 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione?
The InChIKey is MDFFDZMXEZGZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N4O2/c49-43-29-19-15-25-24-14-18-28-40-30(44(50)48-34-12-4-8-22-6-2-10-32(36(22)34)46-42(28)48)20-16-26(38(24)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H.
What are the key properties of 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione?
7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-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 7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2,4,6,8,10,12(46),13,15,19,21,23(43),24,26(44),27,29,31,33(45),34,36,40,47-docosaene-18,39-dione is sourced from PubChem (CID 15440738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).