bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate

C74H88Cl8N8O6Pd2 — CID 139161747

About bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate

bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate (PubChem CID 139161747) has the molecular formula C74H88Cl8N8O6Pd2 and a molecular weight of 1682.03 g/mol. Its IUPAC name is bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate.

Molecular Properties

• Compound Name: bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate
• PubChem CID: 139161747
• Molecular Formula: C74H88Cl8N8O6Pd2
• Molecular Weight: 1682.03 g/mol
• Exact Mass: 1676.24
• IUPAC Name: bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate
• SMILES: CC(C)(C)c1cc2c(O)c(c1)CNc1ccccc1/N=C/c1cc(C(C)(C)C)cc(c1O)CNc1ccccc1N=C2.CC(C)(C)c1cc2c(O)c(c1)CNc1ccccc1/N=C/c1cc(C(C)(C)C)cc(c1O)CNc1ccccc1N=C2.ClCCl.ClCCl.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Pd+2].[Pd+2]
• InChI: InChI=1S/2C36H40N4O2.2CH2Cl2.4ClH.2H2O.2Pd/c2*1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41;2*2-1-3;;;;;;;;/h2*7-19,22,38-39,41-42H,20-21H2,1-6H3;2*1H2;4*1H;2*1H2;;/q;;;;;;;;;;2*+2/p-4/b2*37-19+,40-22?
• InChIKey: VXUHOJMOJBOZHZ-NGVAXLLFSA-J
• XLogP: 6.67
• TPSA: 241.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.03
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate?

The IUPAC name of bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate (CID 139161747) is bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate.

What is the SMILES notation for bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate?

The canonical SMILES for bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate is CC(C)(C)c1cc2c(O)c(c1)CNc1ccccc1/N=C/c1cc(C(C)(C)C)cc(c1O)CNc1ccccc1N=C2.CC(C)(C)c1cc2c(O)c(c1)CNc1ccccc1/N=C/c1cc(C(C)(C)C)cc(c1O)CNc1ccccc1N=C2.ClCCl.ClCCl.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Pd+2].[Pd+2].

What is the InChIKey of bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate?

The InChIKey is VXUHOJMOJBOZHZ-NGVAXLLFSA-J. The full InChI is InChI=1S/2C36H40N4O2.2CH2Cl2.4ClH.2H2O.2Pd/c2*1-35(2,3)27-15-23-19-37-29-11-7-9-13-31(29)39-21-25-17-28(36(4,5)6)18-26(34(25)42)22-40-32-14-10-8-12-30(32)38-20-24(16-27)33(23)41;2*2-1-3;;;;;;;;/h2*7-19,22,38-39,41-42H,20-21H2,1-6H3;2*1H2;4*1H;2*1H2;;/q;;;;;;;;;;2*+2/p-4/b2*37-19+,40-22?;;;;;;;;;;.

What are the key properties of bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate?

bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate has a molecular weight of 1682.03 g/mol, XLogP of 6.67, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(14,29-ditert-butyl-3,10,18,25-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(30),2,4,6,8,12(32),13,15,17,19,21,23,27(31),28-tetradecaene-31,32-diol);bis(dichloromethane);bis(palladium(2+));tetrachloride;dihydrate is sourced from PubChem (CID 139161747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).