2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)

C76H82FeN14O4 — CID 139127893

About 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)

2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole) (PubChem CID 139127893) has the molecular formula C76H82FeN14O4 and a molecular weight of 1311.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole).

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)
• PubChem CID: 139127893
• Molecular Formula: C76H82FeN14O4
• Molecular Weight: 1311.43 g/mol
• Exact Mass: 1310.60
• IUPAC Name: 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)
• SMILES: CC(C)(C)C(=O)Nc1ccccc1[C+]1c2ccc([n-]2)[C+](c2ccccc2NC(=O)C(C)(C)C)c2ccc([n-]2)[C+](c2ccccc2NC(=O)C(C)(C)C)c2ccc([n-]2)[C+](c2ccccc2NC(=O)C(C)(C)C)c2ccc1[n-]2.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Fe]
• InChI: InChI=1S/C64H64N8O4.3C4H6N2.Fe/c1-61(2,3)57(73)69-41-25-17-13-21-37(41)53-45-29-31-47(65-45)54(38-22-14-18-26-42(38)70-58(74)62(4,5)6)49-33-35-51(67-49)56(40-24-16-20-28-44(40)72-60(76)64(10,11)12)52-36-34-50(68-52)55(48-32-30-46(53)66-48)39-23-15-19-27-43(39)71-59(75)63(7,8)9;3*1-6-3-2-5-4-6;/h13-36H,1-12H3,(H,69,73)(H,70,74)(H,71,75)(H,72,76);3*2-4H,1H3
• InChIKey: URRMTTAJTFTZSI-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 226.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.43
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)?

The IUPAC name of 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole) (CID 139127893) is 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole).

What is the SMILES notation for 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)?

The canonical SMILES for 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole) is CC(C)(C)C(=O)Nc1ccccc1[C+]1c2ccc([n-]2)[C+](c2ccccc2NC(=O)C(C)(C)C)c2ccc([n-]2)[C+](c2ccccc2NC(=O)C(C)(C)C)c2ccc([n-]2)[C+](c2ccccc2NC(=O)C(C)(C)C)c2ccc1[n-]2.Cn1ccnc1.Cn1ccnc1.Cn1ccnc1.[Fe].

What is the InChIKey of 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)?

The InChIKey is URRMTTAJTFTZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N8O4.3C4H6N2.Fe/c1-61(2,3)57(73)69-41-25-17-13-21-37(41)53-45-29-31-47(65-45)54(38-22-14-18-26-42(38)70-58(74)62(4,5)6)49-33-35-51(67-49)56(40-24-16-20-28-44(40)72-60(76)64(10,11)12)52-36-34-50(68-52)55(48-32-30-46(53)66-48)39-23-15-19-27-43(39)71-59(75)63(7,8)9;3*1-6-3-2-5-4-6;/h13-36H,1-12H3,(H,69,73)(H,70,74)(H,71,75)(H,72,76);3*2-4H,1H3;.

What are the key properties of 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole)?

2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole) has a molecular weight of 1311.43 g/mol, XLogP of 13.10, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide;iron;tris(1-methylimidazole) is sourced from PubChem (CID 139127893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).