bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))

C86H100N10O4Pd2 — CID 139159025

About bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))

bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)) (PubChem CID 139159025) has the molecular formula C86H100N10O4Pd2 and a molecular weight of 1550.65 g/mol. Its IUPAC name is bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)).

Molecular Properties

• Compound Name: bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))
• PubChem CID: 139159025
• Molecular Formula: C86H100N10O4Pd2
• Molecular Weight: 1550.65 g/mol
• Exact Mass: 1548.60
• IUPAC Name: bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))
• SMILES: CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCCCCC.[Pd+2].[Pd+2]
• InChI: InChI=1S/2C40H43N5O2.C6H14.2Pd/c2*1-6-40(7-2)37-18-16-31(43-37)26-41-33-12-8-10-14-35(33)46-22-20-45(39-29(4)24-28(3)25-30(39)5)21-23-47-36-15-11-9-13-34(36)42-27-32-17-19-38(40)44-32;1-3-5-6-4-2;;/h2*8-19,24-27H,6-7,20-23H2,1-5H3;3-6H2,1-2H3;;/q2*-2;;2*+2/b2*41-26+,42-27+
• InChIKey: YJSSLTQAADGKJW-CEAMXOSUSA-N
• XLogP: 19.40
• TPSA: 149.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1550.65
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))?

The IUPAC name of bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)) (CID 139159025) is bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)).

What is the SMILES notation for bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))?

The canonical SMILES for bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)) is CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCCCCC.[Pd+2].[Pd+2].

What is the InChIKey of bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))?

The InChIKey is YJSSLTQAADGKJW-CEAMXOSUSA-N. The full InChI is InChI=1S/2C40H43N5O2.C6H14.2Pd/c2*1-6-40(7-2)37-18-16-31(43-37)26-41-33-12-8-10-14-35(33)46-22-20-45(39-29(4)24-28(3)25-30(39)5)21-23-47-36-15-11-9-13-34(36)42-27-32-17-19-38(40)44-32;1-3-5-6-4-2;;/h2*8-19,24-27H,6-7,20-23H2,1-5H3;3-6H2,1-2H3;;/q2*-2;;2*+2/b2*41-26+,42-27+;;;.

What are the key properties of bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))?

bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)) has a molecular weight of 1550.65 g/mol, XLogP of 19.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+)) is sourced from PubChem (CID 139159025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).