3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)

C59H69F5N4O8Pd — CID 21129123

About 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)

3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+) (PubChem CID 21129123) has the molecular formula C59H69F5N4O8Pd and a molecular weight of 1163.63 g/mol. Its IUPAC name is 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+).

Molecular Properties

• Compound Name: 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
• PubChem CID: 21129123
• Molecular Formula: C59H69F5N4O8Pd
• Molecular Weight: 1163.63 g/mol
• Exact Mass: 1162.41
• IUPAC Name: 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
• SMILES: CC1=C(CCC(=O)OCCc2c(F)c(F)c(F)c(F)c2F)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)C(CCC(=O)OCCC(C)C)=C4C)c(CCC(=O)OCCC(C)C)c3C.[Pd+2]
• InChI: InChI=1S/C59H69F5N4O8.Pd/c1-31(2)19-23-73-51(69)15-11-38-34(7)43-28-48-40(13-17-53(71)75-25-21-33(5)6)36(9)45(67-48)30-50-41(14-18-54(72)76-26-22-42-55(60)57(62)59(64)58(63)56(42)61)37(10)46(68-50)29-49-39(12-16-52(70)74-24-20-32(3)4)35(8)44(66-49)27-47(38)65-43;/h27-33H,11-26H2,1-10H3;/q-2;+2/b43-28-,44-27-,45-30-,46-29-,47-27-,48-28-,49-29-,50-30-
• InChIKey: ZNWFTIYINCXSLH-HEIHRAKCSA-N
• XLogP: 12.72
• TPSA: 159.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.63
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?

The IUPAC name of 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+) (CID 21129123) is 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+).

What is the SMILES notation for 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?

The canonical SMILES for 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+) is CC1=C(CCC(=O)OCCc2c(F)c(F)c(F)c(F)c2F)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OCCC(C)C)c5C)C(CCC(=O)OCCC(C)C)=C4C)c(CCC(=O)OCCC(C)C)c3C.[Pd+2].

What is the InChIKey of 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?

The InChIKey is ZNWFTIYINCXSLH-HEIHRAKCSA-N. The full InChI is InChI=1S/C59H69F5N4O8.Pd/c1-31(2)19-23-73-51(69)15-11-38-34(7)43-28-48-40(13-17-53(71)75-25-21-33(5)6)36(9)45(67-48)30-50-41(14-18-54(72)76-26-22-42-55(60)57(62)59(64)58(63)56(42)61)37(10)46(68-50)29-49-39(12-16-52(70)74-24-20-32(3)4)35(8)44(66-49)27-47(38)65-43;/h27-33H,11-26H2,1-10H3;/q-2;+2/b43-28-,44-27-,45-30-,46-29-,47-27-,48-28-,49-29-,50-30-;.

What are the key properties of 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+)?

3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+) has a molecular weight of 1163.63 g/mol, XLogP of 12.72, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 3-[3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]-7-[3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)ethoxy]propyl]porphyrin-21,23-diid-2-yl]propanoate;palladium(2+) is sourced from PubChem (CID 21129123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).