7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione

C36H16N4O2 — CID 19601840

IUPAC7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione
SMILESO=c1cc2c3ccc4cn5c6ccccc6nc5c5c(=O)cc(c6ccc7c(c1cn1c8ccccc8nc71)c26)c3c45
InChIInChI=1S/C36H16N4O2/c41-28-13-21-18-10-9-17-15-39-26-7-3-2-6-25(26)38-36(39)34-29(42)14-22(31(18)30(17)34)19-11-12-20-33(32(19)21)23(28)16-40-27-8-4-1-5-24(27)37-35(20)40/h1-16H
InChIKeySNAVODXYWKNBTK-UHFFFAOYSA-N
MW536.55 g/mol
LogP7.24
Rot. Bonds

About 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione

7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione (PubChem CID 19601840) has the molecular formula C36H16N4O2 and a molecular weight of 536.55 g/mol. Its IUPAC name is 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione.

Molecular Properties

Compound Name7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione
PubChem CID19601840
Molecular FormulaC36H16N4O2
Molecular Weight536.55 g/mol
Exact Mass536.13
IUPAC Name7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione
SMILESO=c1cc2c3ccc4cn5c6ccccc6nc5c5c(=O)cc(c6ccc7c(c1cn1c8ccccc8nc71)c26)c3c45
InChIInChI=1S/C36H16N4O2/c41-28-13-21-18-10-9-17-15-39-26-7-3-2-6-25(26)38-36(39)34-29(42)14-22(31(18)30(17)34)19-11-12-20-33(32(19)21)23(28)16-40-27-8-4-1-5-24(27)37-35(20)40/h1-16H
InChIKeySNAVODXYWKNBTK-UHFFFAOYSA-N
XLogP7.24
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione?
The IUPAC name of 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione (CID 19601840) is 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione.
What is the SMILES notation for 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione?
The canonical SMILES for 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione is O=c1cc2c3ccc4cn5c6ccccc6nc5c5c(=O)cc(c6ccc7c(c1cn1c8ccccc8nc71)c26)c3c45.
What is the InChIKey of 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione?
The InChIKey is SNAVODXYWKNBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16N4O2/c41-28-13-21-18-10-9-17-15-39-26-7-3-2-6-25(26)38-36(39)34-29(42)14-22(31(18)30(17)34)19-11-12-20-33(32(19)21)23(28)16-40-27-8-4-1-5-24(27)37-35(20)40/h1-16H.
What are the key properties of 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione?
7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione has a molecular weight of 536.55 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,15,18,20(37),21,23,26,28,30,32,34(38),39-octadecaene-17,35-dione is sourced from PubChem (CID 19601840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).