copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine

C32H20CuN12 — CID 138962558

IUPACcopper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
SMILESNc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(N)cc41)-c1cc(N)ccc1-3)c1cc(N)ccc21.[Cu+2]
InChIInChI=1S/C32H20N12.Cu/c33-13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-14(34)10-22(18)30(39-26)41-28-20-8-4-16(36)12-24(20)32(43-28)44-31-23-11-15(35)3-7-19(23)27(40-29)42-31;/h1-12H,33-36H2;/q-2;+2
InChIKeyBUZGYJGTTZFJIE-UHFFFAOYSA-N
MW636.14 g/mol
LogP4.45
Rot. Bonds

About copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine

copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine (PubChem CID 138962558) has the molecular formula C32H20CuN12 and a molecular weight of 636.14 g/mol. Its IUPAC name is copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine.

Molecular Properties

Compound Namecopper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
PubChem CID138962558
Molecular FormulaC32H20CuN12
Molecular Weight636.14 g/mol
Exact Mass635.12
IUPAC Namecopper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine
SMILESNc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(N)cc41)-c1cc(N)ccc1-3)c1cc(N)ccc21.[Cu+2]
InChIInChI=1S/C32H20N12.Cu/c33-13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-14(34)10-22(18)30(39-26)41-28-20-8-4-16(36)12-24(20)32(43-28)44-31-23-11-15(35)3-7-19(23)27(40-29)42-31;/h1-12H,33-36H2;/q-2;+2
InChIKeyBUZGYJGTTZFJIE-UHFFFAOYSA-N
XLogP4.45
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.14
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine with MolForge

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Related Compounds

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CID 16685114
Magnesium phthalocyanine
CID 6791204
Vanadyl phthalocyanine
CID 59559063
29H,31H-Phthalocyanine, zinc complex
CID 2735172
Phthalocyanine Silver
CID 4149912
Vanadium, [C,C,C,C,C,C,C,C-octafluoro-N,N',N'',N''',N'''',N''''',N'''''',N'''''''-octaphenyl-29H,31H-phthalocyanine-C,C,C,C,C,C,C,C-octaminato(2-)-kappaN29,kappaN30,kappaN31,kappaN32]oxo-
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CID 11826144

Frequently Asked Questions

What is the IUPAC name of copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?
The IUPAC name of copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine (CID 138962558) is copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine.
What is the SMILES notation for copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?
The canonical SMILES for copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine is Nc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(N)cc41)-c1cc(N)ccc1-3)c1cc(N)ccc21.[Cu+2].
What is the InChIKey of copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?
The InChIKey is BUZGYJGTTZFJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N12.Cu/c33-13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-14(34)10-22(18)30(39-26)41-28-20-8-4-16(36)12-24(20)32(43-28)44-31-23-11-15(35)3-7-19(23)27(40-29)42-31;/h1-12H,33-36H2;/q-2;+2.
What are the key properties of copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine?
copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine has a molecular weight of 636.14 g/mol, XLogP of 4.45, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2,11,20,29,37,39-hexaza-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetramine is sourced from PubChem (CID 138962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).