copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

C28H20CuN4+2 — CID 5000843

IUPACcopper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Cu+2]
InChIInChI=1S/C28H20N4.Cu/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25?,31-19?,31-28+,32-20?,32-27+;
InChIKeyYAQSJYUYXAWUGG-GMTHORAZSA-N
MW476.04 g/mol
LogP0.23
Rot. Bonds

About copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (PubChem CID 5000843) has the molecular formula C28H20CuN4+2 and a molecular weight of 476.04 g/mol. Its IUPAC name is copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Namecopper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
PubChem CID5000843
Molecular FormulaC28H20CuN4+2
Molecular Weight476.04 g/mol
Exact Mass475.10
IUPAC Namecopper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Cu+2]
InChIInChI=1S/C28H20N4.Cu/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25?,31-19?,31-28+,32-20?,32-27+;
InChIKeyYAQSJYUYXAWUGG-GMTHORAZSA-N
XLogP0.23
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene with MolForge

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CID 11970187
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Frequently Asked Questions

What is the IUPAC name of copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The IUPAC name of copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (CID 5000843) is copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is C1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Cu+2].
What is the InChIKey of copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The InChIKey is YAQSJYUYXAWUGG-GMTHORAZSA-N. The full InChI is InChI=1S/C28H20N4.Cu/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25?,31-19?,31-28+,32-20?,32-27+;.
What are the key properties of copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene has a molecular weight of 476.04 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 5000843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).