bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate

C97H56Cd2Cl2N26O2 — CID 139160867

About bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate

bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate (PubChem CID 139160867) has the molecular formula C97H56Cd2Cl2N26O2 and a molecular weight of 1913.42 g/mol. Its IUPAC name is bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate.

Molecular Properties

• Compound Name: bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate
• PubChem CID: 139160867
• Molecular Formula: C97H56Cd2Cl2N26O2
• Molecular Weight: 1913.42 g/mol
• Exact Mass: 1914.25
• IUPAC Name: bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate
• SMILES: ClCCl.O.O.[Cd+2].[Cd+2].c1ccc2c(c1)C1=N/C2=N\[C@@]23N=C(/N=C4\N=C(N[C@]5(N=C(/N=c6\[n-]/c(c7ccccc67)=N\2)c2ccccc25)/N=c2\[n-]/c(c5ccccc25)=N\1)c1ccccc14)c1ccccc13.c1ccc2c(c1)C1=N/C2=N\[C@]23N=C(/N=c4\[n-]/c(c5ccccc45)=N\[C@@]4(N=C(/N=C5\N=C(N2)c2ccccc25)c2ccccc24)/N=c2\[n-]/c(c4ccccc24)=N\1)c1ccccc13
• InChI: InChI=1S/2C48H25N13.CH2Cl2.2Cd.2H2O/c2*1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(51-38)57-48-36-24-12-10-22-34(36)46(61-48)55-39-27-15-3-7-19-31(27)43(52-39)58-47(56-41(29)50-37)35-23-11-9-21-33(35)45(60-47)54-40-28-16-4-8-20-32(28)44(53-40)59-48;2-1-3;;;;/h2*1-24H,(H-2,49,50,51,52,53,54,55,56,57,58,59,60,61);1H2;;;2*1H2/q2*-2;;2*+2;;/t2*47-,48-;;;;;/m10...../s1
• InChIKey: XFFGCBSELWONSW-OAAXZULESA-N
• XLogP: 8.28
• TPSA: 390.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.42
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate?

The IUPAC name of bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate (CID 139160867) is bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate.

What is the SMILES notation for bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate?

The canonical SMILES for bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate is ClCCl.O.O.[Cd+2].[Cd+2].c1ccc2c(c1)C1=N/C2=N\[C@@]23N=C(/N=C4\N=C(N[C@]5(N=C(/N=c6\[n-]/c(c7ccccc67)=N\2)c2ccccc25)/N=c2\[n-]/c(c5ccccc25)=N\1)c1ccccc14)c1ccccc13.c1ccc2c(c1)C1=N/C2=N\[C@]23N=C(/N=c4\[n-]/c(c5ccccc45)=N\[C@@]4(N=C(/N=C5\N=C(N2)c2ccccc25)c2ccccc24)/N=c2\[n-]/c(c4ccccc24)=N\1)c1ccccc13.

What is the InChIKey of bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate?

The InChIKey is XFFGCBSELWONSW-OAAXZULESA-N. The full InChI is InChI=1S/2C48H25N13.CH2Cl2.2Cd.2H2O/c2*1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(51-38)57-48-36-24-12-10-22-34(36)46(61-48)55-39-27-15-3-7-19-31(27)43(52-39)58-47(56-41(29)50-37)35-23-11-9-21-33(35)45(60-47)54-40-28-16-4-8-20-32(28)44(53-40)59-48;2-1-3;;;;/h2*1-24H,(H-2,49,50,51,52,53,54,55,56,57,58,59,60,61);1H2;;;2*1H2/q2*-2;;2*+2;;/t2*47-,48-;;;;;/m10...../s1.

What are the key properties of bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate?

bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate has a molecular weight of 1913.42 g/mol, XLogP of 8.28, 0 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cadmium(2+));dichloromethane;(1S,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,60-undecaza-58,61-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;(1R,2Z,19Z,21S,37Z)-2,11,20,29,38,46,55,56,57,59,61-undecaza-58,60-diazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10(61),11,13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54(56)-octacosaene;dihydrate is sourced from PubChem (CID 139160867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).