copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one

C32H20CuN8O — CID 173156447

IUPACcopper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one
SMILESO=C1C=CC=c2c1c1[nH]c2=Nc2[nH]c(c3ccccc23)N=C2NC(NC3=NC(=N1)c1ccccc13)c1ccccc12.[Cu]
InChIInChI=1S/C32H20N8O.Cu/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h1-15,26,36H,(H,33,34)(H,38,40)(H,35,37,39);
InChIKeyLZINYMFMDVAEME-UHFFFAOYSA-N
MW596.11 g/mol
LogP4.10
Rot. Bonds

About copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one

copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one (PubChem CID 173156447) has the molecular formula C32H20CuN8O and a molecular weight of 596.11 g/mol. Its IUPAC name is copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one.

Molecular Properties

Compound Namecopper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one
PubChem CID173156447
Molecular FormulaC32H20CuN8O
Molecular Weight596.11 g/mol
Exact Mass595.11
IUPAC Namecopper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one
SMILESO=C1C=CC=c2c1c1[nH]c2=Nc2[nH]c(c3ccccc23)N=C2NC(NC3=NC(=N1)c1ccccc13)c1ccccc12.[Cu]
InChIInChI=1S/C32H20N8O.Cu/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h1-15,26,36H,(H,33,34)(H,38,40)(H,35,37,39);
InChIKeyLZINYMFMDVAEME-UHFFFAOYSA-N
XLogP4.10
TPSA122.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.11
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one with MolForge

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Related Compounds

(10Z,20Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31,33,35-octadecaene
CID 135475346
(1Z,11Z,28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,31,33,35-octadecaene
CID 135963044
(28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one
CID 135553902
(10Z,20Z,28Z)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,31,33,35-octadecaene
CID 135691305
2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine
CID 167387676
(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene
CID 135991339
benzo[a]fluoren-4-one
CID 57488244
alumane;sulfuryl dichloride;5,14,23,32-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-octadecaen-5-ol
CID 173353296
2-isoquinolin-5-yl-2,3-dihydro-1H-quinazolin-4-one
CID 72724048
2-(2,4-dinaphthalen-1-ylphenyl)-6-phenyl-4-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 145377633
2-(2,3-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 155486790
(3R)-3-naphthalen-1-yl-2,3-dihydroinden-1-one
CID 134952620

Frequently Asked Questions

What is the IUPAC name of copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one?
The IUPAC name of copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one (CID 173156447) is copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one.
What is the SMILES notation for copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one?
The canonical SMILES for copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one is O=C1C=CC=c2c1c1[nH]c2=Nc2[nH]c(c3ccccc23)N=C2NC(NC3=NC(=N1)c1ccccc13)c1ccccc12.[Cu].
What is the InChIKey of copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one?
The InChIKey is LZINYMFMDVAEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N8O.Cu/c41-23-15-7-14-22-24(23)32-39-30-21-13-6-5-12-20(21)28(37-30)35-26-17-9-2-1-8-16(17)25(33-26)34-27-18-10-3-4-11-19(18)29(36-27)38-31(22)40-32;/h1-15,26,36H,(H,33,34)(H,38,40)(H,35,37,39);.
What are the key properties of copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one?
copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one has a molecular weight of 596.11 g/mol, XLogP of 4.10, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one is sourced from PubChem (CID 173156447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).