copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron

C77H67CuN17O9S3 — CID 11979840

IUPACcopper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron
SMILESCc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2nc(nc3[n-]c(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)c1cc(S(=O)(=O)[O-])ccc31)-c1ccccc1-2.[Cu+2].[H+].[H+].[H+]
InChIInChI=1S/C32H16N8O9S3.3C15H17N3.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32;3*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*3-10H,1-2H3,(H3,16,17,18);/q-2;;;;+2
InChIKeySKQLXTDCFSNFJN-UHFFFAOYSA-N
MW1534.24 g/mol
LogP13.26
Rot. Bonds9

About copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron

copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron (PubChem CID 11979840) has the molecular formula C77H67CuN17O9S3 and a molecular weight of 1534.24 g/mol. Its IUPAC name is copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron.

Molecular Properties

Compound Namecopper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron
PubChem CID11979840
Molecular FormulaC77H67CuN17O9S3
Molecular Weight1534.24 g/mol
Exact Mass1532.38
IUPAC Namecopper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron
SMILESCc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2nc(nc3[n-]c(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)c1cc(S(=O)(=O)[O-])ccc31)-c1ccccc1-2.[Cu+2].[H+].[H+].[H+]
InChIInChI=1S/C32H16N8O9S3.3C15H17N3.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32;3*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*3-10H,1-2H3,(H3,16,17,18);/q-2;;;;+2
InChIKeySKQLXTDCFSNFJN-UHFFFAOYSA-N
XLogP13.26
TPSA428.37 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001534.24
LogP ≤ 513.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
The IUPAC name of copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron (CID 11979840) is copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron.
What is the SMILES notation for copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
The canonical SMILES for copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron is Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2nc(nc3[n-]c(nc4[n-]c(n1)c1ccc(S(=O)(=O)[O-])cc41)c1cc(S(=O)(=O)[O-])ccc31)-c1ccccc1-2.[Cu+2].[H+].[H+].[H+].
What is the InChIKey of copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
The InChIKey is SKQLXTDCFSNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O9S3.3C15H17N3.Cu/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32;3*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-13H,(H3-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49);3*3-10H,1-2H3,(H3,16,17,18);/q-2;;;;+2.
What are the key properties of copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron?
copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron has a molecular weight of 1534.24 g/mol, XLogP of 13.26, 9 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tris(1,2-bis(2-methylphenyl)guanidine);2,11,20,29,38,39-hexaza-37,40-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),20,22,24,26,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonate;hydron is sourced from PubChem (CID 11979840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).