7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione

C42H18N6O2 — CID 20674038

IUPAC7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c7ccccc7cnc3n12)c46)c(=O)n1c5nc2c3ccccc3cnc21
InChIInChI=1S/C42H18N6O2/c49-41-29-15-11-25-24-10-14-28-34-30(42(50)48-38(28)46-36-22-8-4-2-6-20(22)18-44-40(36)48)16-12-26(32(24)34)23-9-13-27(33(29)31(23)25)37-45-35-21-7-3-1-5-19(21)17-43-39(35)47(37)41/h1-18H
InChIKeyMYFVDJJUILIWNA-UHFFFAOYSA-N
MW638.65 g/mol
LogP8.34
Rot. Bonds

About 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione

7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione (PubChem CID 20674038) has the molecular formula C42H18N6O2 and a molecular weight of 638.65 g/mol. Its IUPAC name is 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione.

Molecular Properties

Compound Name7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione
PubChem CID20674038
Molecular FormulaC42H18N6O2
Molecular Weight638.65 g/mol
Exact Mass638.15
IUPAC Name7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c7ccccc7cnc3n12)c46)c(=O)n1c5nc2c3ccccc3cnc21
InChIInChI=1S/C42H18N6O2/c49-41-29-15-11-25-24-10-14-28-34-30(42(50)48-38(28)46-36-22-8-4-2-6-20(22)18-44-40(36)48)16-12-26(32(24)34)23-9-13-27(33(29)31(23)25)37-45-35-21-7-3-1-5-19(21)17-43-39(35)47(37)41/h1-18H
InChIKeyMYFVDJJUILIWNA-UHFFFAOYSA-N
XLogP8.34
TPSA94.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione?
The IUPAC name of 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione (CID 20674038) is 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione.
What is the SMILES notation for 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione?
The canonical SMILES for 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c7ccccc7cnc3n12)c46)c(=O)n1c5nc2c3ccccc3cnc21.
What is the InChIKey of 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione?
The InChIKey is MYFVDJJUILIWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N6O2/c49-41-29-15-11-25-24-10-14-28-34-30(42(50)48-38(28)46-36-22-8-4-2-6-20(22)18-44-40(36)48)16-12-26(32(24)34)23-9-13-27(33(29)31(23)25)37-45-35-21-7-3-1-5-19(21)17-43-39(35)47(37)41/h1-18H.
What are the key properties of 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione?
7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione has a molecular weight of 638.65 g/mol, XLogP of 8.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16,18,29,38,40-hexazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.028,40.030,39.031,36.042,46]octatetraconta-1(44),2,4,6,8(17),9,11,13,15,20,22,24(45),25,27(46),28,30(39),31,33,35,37,42,47-docosaene-19,41-dione is sourced from PubChem (CID 20674038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).