copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid

C62H50CuN14O6S2 — CID 139031840

IUPACcopper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid
SMILESCc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)(O)c1cccc2c1-c1nc3nc([n-]c4[n-]c(nc5nc(nc-2n1)-c1ccccc1-5)c1c(S(=O)(=O)O)cccc41)-c1ccccc1-3.[Cu+2]
InChIInChI=1S/C32H16N8O6S2.2C15H17N3.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*3-10H,1-2H3,(H3,16,17,18);/q-2;;;+2
InChIKeyLUWJPTVQOMUZLW-UHFFFAOYSA-N
MW1214.85 g/mol
LogP11.24
Rot. Bonds6

About copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid

copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid (PubChem CID 139031840) has the molecular formula C62H50CuN14O6S2 and a molecular weight of 1214.85 g/mol. Its IUPAC name is copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid.

Molecular Properties

Compound Namecopper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid
PubChem CID139031840
Molecular FormulaC62H50CuN14O6S2
Molecular Weight1214.85 g/mol
Exact Mass1213.28
IUPAC Namecopper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid
SMILESCc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)(O)c1cccc2c1-c1nc3nc([n-]c4[n-]c(nc5nc(nc-2n1)-c1ccccc1-5)c1c(S(=O)(=O)O)cccc41)-c1ccccc1-3.[Cu+2]
InChIInChI=1S/C32H16N8O6S2.2C15H17N3.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*3-10H,1-2H3,(H3,16,17,18);/q-2;;;+2
InChIKeyLUWJPTVQOMUZLW-UHFFFAOYSA-N
XLogP11.24
TPSA315.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.85
LogP ≤ 511.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid?
The IUPAC name of copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid (CID 139031840) is copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid.
What is the SMILES notation for copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid?
The canonical SMILES for copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid is Cc1ccccc1/N=C(\N)Nc1ccccc1C.Cc1ccccc1/N=C(\N)Nc1ccccc1C.O=S(=O)(O)c1cccc2c1-c1nc3nc([n-]c4[n-]c(nc5nc(nc-2n1)-c1ccccc1-5)c1c(S(=O)(=O)O)cccc41)-c1ccccc1-3.[Cu+2].
What is the InChIKey of copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid?
The InChIKey is LUWJPTVQOMUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8O6S2.2C15H17N3.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*3-10H,1-2H3,(H3,16,17,18);/q-2;;;+2.
What are the key properties of copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid?
copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid has a molecular weight of 1214.85 g/mol, XLogP of 11.24, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,2-bis(2-methylphenyl)guanidine);2,11,20,37,39,40-hexaza-29,38-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid is sourced from PubChem (CID 139031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).