carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))

C70H80Ir2N8O6 — CID 162169886

About carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))

carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)) (PubChem CID 162169886) has the molecular formula C70H80Ir2N8O6 and a molecular weight of 1513.89 g/mol. Its IUPAC name is carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)).

Molecular Properties

• Compound Name: carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))
• PubChem CID: 162169886
• Molecular Formula: C70H80Ir2N8O6
• Molecular Weight: 1513.89 g/mol
• Exact Mass: 1514.55
• IUPAC Name: carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))
• SMILES: CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(CCOC=O)=C4C)c(C)c3CC.CCCc1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(CCOC=O)=C5C)c(C)c4CC)C(C)=C3CC.[CH3-].[CH3-].[Ir+3].[Ir+3]
• InChI: InChI=1S/C34H37N4O4.C34H38N4O2.2CH3.2Ir/c1-7-22-18(3)26-13-27-21(6)25(11-12-42-17-39)33(37-27)16-32-24(9-10-34(40)41)20(5)29(38-32)15-31-23(8-2)19(4)28(36-31)14-30(22)35-26;1-8-11-25-21(6)30-16-32-24(10-3)20(5)29(36-32)15-31-23(9-2)19(4)27(35-31)14-28-22(7)26(12-13-40-18-39)34(37-28)17-33(25)38-30;;;;/h13-17H,7-12H2,1-6H3,(H2-,35,36,37,38,40,41);14-18H,8-13H2,1-7H3;2*1H3;;/q-1;-2;2*-1;2*+3/p-1/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-;27-14-,28-14-,29-15-,30-16-,31-15-,32-16-,33-17-,34-17-
• InChIKey: IDLBYRRSZJJHTB-BOWWABOHSA-M
• XLogP: 15.04
• TPSA: 197.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.89
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))?

The IUPAC name of carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)) (CID 162169886) is carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)).

What is the SMILES notation for carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))?

The canonical SMILES for carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)) is CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)O)C(CCOC=O)=C4C)c(C)c3CC.CCCc1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(CCOC=O)=C5C)c(C)c4CC)C(C)=C3CC.[CH3-].[CH3-].[Ir+3].[Ir+3].

What is the InChIKey of carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))?

The InChIKey is IDLBYRRSZJJHTB-BOWWABOHSA-M. The full InChI is InChI=1S/C34H37N4O4.C34H38N4O2.2CH3.2Ir/c1-7-22-18(3)26-13-27-21(6)25(11-12-42-17-39)33(37-27)16-32-24(9-10-34(40)41)20(5)29(38-32)15-31-23(8-2)19(4)28(36-31)14-30(22)35-26;1-8-11-25-21(6)30-16-32-24(10-3)20(5)29(36-32)15-31-23(9-2)19(4)27(35-31)14-28-22(7)26(12-13-40-18-39)34(37-28)17-33(25)38-30;;;;/h13-17H,7-12H2,1-6H3,(H2-,35,36,37,38,40,41);14-18H,8-13H2,1-7H3;2*1H3;;/q-1;-2;2*-1;2*+3/p-1/b26-13-,27-13-,28-14-,29-15-,30-14-,31-15-,32-16-,33-16-;27-14-,28-14-,29-15-,30-16-,31-15-,32-16-,33-17-,34-17-;;;;.

What are the key properties of carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))?

carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)) has a molecular weight of 1513.89 g/mol, XLogP of 15.04, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+)) is sourced from PubChem (CID 162169886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).