7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione

C42H20N8O2 — CID 58731966

IUPAC7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione
SMILESO=c1c2cc3c(cc2c(=O)c2cc4c(cc12)c1nccnc1c1ccccc1c1nccnc41)c1nccnc1c1ccccc1c1nccnc31
InChIInChI=1S/C42H20N8O2/c51-41-29-17-25-26(38-34(44-10-14-48-38)22-6-2-1-5-21(22)33-37(25)47-13-9-43-33)18-30(29)42(52)32-20-28-27(19-31(32)41)39-35(45-11-15-49-39)23-7-3-4-8-24(23)36-40(28)50-16-12-46-36/h1-20H/b33-21+,34-22+,35-23+,36-24+,37-25+,38-26+,39-27+,40-28+
InChIKeyXTPTYQUBDVVXHG-OGITYYCCSA-N
MW668.68 g/mol
LogP7.66
Rot. Bonds

About 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione

7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione (PubChem CID 58731966) has the molecular formula C42H20N8O2 and a molecular weight of 668.68 g/mol. Its IUPAC name is 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione.

Molecular Properties

Compound Name7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione
PubChem CID58731966
Molecular FormulaC42H20N8O2
Molecular Weight668.68 g/mol
Exact Mass668.17
IUPAC Name7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione
SMILESO=c1c2cc3c(cc2c(=O)c2cc4c(cc12)c1nccnc1c1ccccc1c1nccnc41)c1nccnc1c1ccccc1c1nccnc31
InChIInChI=1S/C42H20N8O2/c51-41-29-17-25-26(38-34(44-10-14-48-38)22-6-2-1-5-21(22)33-37(25)47-13-9-43-33)18-30(29)42(52)32-20-28-27(19-31(32)41)39-35(45-11-15-49-39)23-7-3-4-8-24(23)36-40(28)50-16-12-46-36/h1-20H/b33-21+,34-22+,35-23+,36-24+,37-25+,38-26+,39-27+,40-28+
InChIKeyXTPTYQUBDVVXHG-OGITYYCCSA-N
XLogP7.66
TPSA137.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.68
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione?
The IUPAC name of 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione (CID 58731966) is 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione.
What is the SMILES notation for 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione?
The canonical SMILES for 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione is O=c1c2cc3c(cc2c(=O)c2cc4c(cc12)c1nccnc1c1ccccc1c1nccnc41)c1nccnc1c1ccccc1c1nccnc31.
What is the InChIKey of 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione?
The InChIKey is XTPTYQUBDVVXHG-OGITYYCCSA-N. The full InChI is InChI=1S/C42H20N8O2/c51-41-29-17-25-26(38-34(44-10-14-48-38)22-6-2-1-5-21(22)33-37(25)47-13-9-43-33)18-30(29)42(52)32-20-28-27(19-31(32)41)39-35(45-11-15-49-39)23-7-3-4-8-24(23)36-40(28)50-16-12-46-36/h1-20H/b33-21+,34-22+,35-23+,36-24+,37-25+,38-26+,39-27+,40-28+.
What are the key properties of 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione?
7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione has a molecular weight of 668.68 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,19,22,32,35,44,47-octazaundecacyclo[26.22.0.03,26.05,24.06,11.012,17.018,23.030,49.031,36.037,42.043,48]pentaconta-1(28),3(26),4,6,8,10,12,14,16,18,20,22,24,29,31,33,35,37,39,41,43,45,47,49-tetracosaene-2,27-dione is sourced from PubChem (CID 58731966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).