copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene

C50H30CuN4O4 — CID 160649022

IUPACcopper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESCc1ccc(Oc2ccc3c4cc5nc(cc6[n-]c(cc7nc(cc([n-]4)c3c2)-c2ccccc2-7)c2ccc(Oc3ccccc3)cc62)-c2ccccc2-5)cc1.O=C=O.[Cu+2]
InChIInChI=1S/C49H30N4O2.CO2.Cu/c1-29-15-17-31(18-16-29)55-33-20-22-39-41(24-33)49-28-45-37-14-8-6-12-35(37)42(51-45)25-46-38-21-19-32(54-30-9-3-2-4-10-30)23-40(38)48(52-46)27-44-36-13-7-5-11-34(36)43(50-44)26-47(39)53-49;2-1-3;/h2-28H,1H3;;/q-2;;+2/b42-25-,43-26-,44-27-,45-28-,46-25-,47-26-,48-27-,49-28-;;
InChIKeyRKEDNAPVYFBNPW-HRYMXFQNSA-N
MW814.36 g/mol
LogP11.85
Rot. Bonds4

About copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene

copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene (PubChem CID 160649022) has the molecular formula C50H30CuN4O4 and a molecular weight of 814.36 g/mol. Its IUPAC name is copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Namecopper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene
PubChem CID160649022
Molecular FormulaC50H30CuN4O4
Molecular Weight814.36 g/mol
Exact Mass813.16
IUPAC Namecopper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESCc1ccc(Oc2ccc3c4cc5nc(cc6[n-]c(cc7nc(cc([n-]4)c3c2)-c2ccccc2-7)c2ccc(Oc3ccccc3)cc62)-c2ccccc2-5)cc1.O=C=O.[Cu+2]
InChIInChI=1S/C49H30N4O2.CO2.Cu/c1-29-15-17-31(18-16-29)55-33-20-22-39-41(24-33)49-28-45-37-14-8-6-12-35(37)42(51-45)25-46-38-21-19-32(54-30-9-3-2-4-10-30)23-40(38)48(52-46)27-44-36-13-7-5-11-34(36)43(50-44)26-47(39)53-49;2-1-3;/h2-28H,1H3;;/q-2;;+2/b42-25-,43-26-,44-27-,45-28-,46-25-,47-26-,48-27-,49-28-;;
InChIKeyRKEDNAPVYFBNPW-HRYMXFQNSA-N
XLogP11.85
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.36
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
The IUPAC name of copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene (CID 160649022) is copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene is Cc1ccc(Oc2ccc3c4cc5nc(cc6[n-]c(cc7nc(cc([n-]4)c3c2)-c2ccccc2-7)c2ccc(Oc3ccccc3)cc62)-c2ccccc2-5)cc1.O=C=O.[Cu+2].
What is the InChIKey of copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
The InChIKey is RKEDNAPVYFBNPW-HRYMXFQNSA-N. The full InChI is InChI=1S/C49H30N4O2.CO2.Cu/c1-29-15-17-31(18-16-29)55-33-20-22-39-41(24-33)49-28-45-37-14-8-6-12-35(37)42(51-45)25-46-38-21-19-32(54-30-9-3-2-4-10-30)23-40(38)48(52-46)27-44-36-13-7-5-11-34(36)43(50-44)26-47(39)53-49;2-1-3;/h2-28H,1H3;;/q-2;;+2/b42-25-,43-26-,44-27-,45-28-,46-25-,47-26-,48-27-,49-28-;;.
What are the key properties of copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene?
copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene has a molecular weight of 814.36 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;carbon dioxide;6-(4-methylphenoxy)-24-phenoxy-37,39-diaza-38,40-diazanidanonacyclo[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(27),23,25,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 160649022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).