dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)

C136H112Cu2N16 — CID 160867934

IUPACdicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)
SMILESC=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.[Cu+2].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/2C32H16N8.8C9H10.2Cu/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*1-3-9-6-4-8(2)5-7-9;4*1-3-9-6-4-5-8(2)7-9;;/h2*1-16H;8*3-7H,1H2,2H3;;/q2*-2;;;;;;;;;2*+2
InChIKeySLJLXTCNRRPRJI-UHFFFAOYSA-N
MW2097.60 g/mol
LogP33.35
Rot. Bonds8

About dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)

dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene) (PubChem CID 160867934) has the molecular formula C136H112Cu2N16 and a molecular weight of 2097.60 g/mol. Its IUPAC name is dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene).

Molecular Properties

Compound Namedicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)
PubChem CID160867934
Molecular FormulaC136H112Cu2N16
Molecular Weight2097.60 g/mol
Exact Mass2094.78
IUPAC Namedicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)
SMILESC=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.[Cu+2].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/2C32H16N8.8C9H10.2Cu/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*1-3-9-6-4-8(2)5-7-9;4*1-3-9-6-4-5-8(2)7-9;;/h2*1-16H;8*3-7H,1H2,2H3;;/q2*-2;;;;;;;;;2*+2
InChIKeySLJLXTCNRRPRJI-UHFFFAOYSA-N
XLogP33.35
TPSA211.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002097.60
LogP ≤ 533.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)?
The IUPAC name of dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene) (CID 160867934) is dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene).
What is the SMILES notation for dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)?
The canonical SMILES for dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene) is C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1ccc(C)cc1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.C=Cc1cccc(C)c1.[Cu+2].[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)?
The InChIKey is SLJLXTCNRRPRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H16N8.8C9H10.2Cu/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;4*1-3-9-6-4-8(2)5-7-9;4*1-3-9-6-4-5-8(2)7-9;;/h2*1-16H;8*3-7H,1H2,2H3;;/q2*-2;;;;;;;;;2*+2.
What are the key properties of dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene)?
dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene) has a molecular weight of 2097.60 g/mol, XLogP of 33.35, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(1-ethenyl-3-methylbenzene);tetrakis(1-ethenyl-4-methylbenzene);bis(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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene) is sourced from PubChem (CID 160867934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).