(1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium

C76H61N8O8+3 — CID 102464565

About (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium

(1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium (PubChem CID 102464565) has the molecular formula C76H61N8O8+3 and a molecular weight of 1214.37 g/mol. Its IUPAC name is (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium.

Molecular Properties

• Compound Name: (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium
• PubChem CID: 102464565
• Molecular Formula: C76H61N8O8+3
• Molecular Weight: 1214.37 g/mol
• Exact Mass: 1213.46
• IUPAC Name: (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium
• SMILES: CCn1ccc(=[O+]C(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)[O+]=c6ccn(CC)cc6)cc5)c5ccc([n-]5)c(-c5ccc(C(=O)[O+]=c6ccn(CC)cc6)cc5)c5ccc([nH]5)c(-c5ccc(C(=O)[O+]=c6ccn(CC)cc6)cc5)c5nc3C=C5)C=C4)cc2)cc1
• InChI: InChI=1S/C76H60N8O8/c1-5-81-41-33-57(34-42-81)89-73(85)53-17-9-49(10-18-53)69-61-25-27-63(77-61)70(50-11-19-54(20-12-50)74(86)90-58-35-43-82(6-2)44-36-58)65-29-31-67(79-65)72(52-15-23-56(24-16-52)76(88)92-60-39-47-84(8-4)48-40-60)68-32-30-66(80-68)71(64-28-26-62(69)78-64)51-13-21-55(22-14-51)75(87)91-59-37-45-83(7-3)46-38-59/h9-48H,5-8H2,1-4H3/q+2/p+1/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-
• InChIKey: AGLVORRYFREUEK-CIILXYKUSA-O
• XLogP: 13.18
• TPSA: 188.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.37
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium?

The IUPAC name of (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium (CID 102464565) is (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium.

What is the SMILES notation for (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium?

The canonical SMILES for (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium is CCn1ccc(=[O+]C(=O)c2ccc(-c3c4nc(c(-c5ccc(C(=O)[O+]=c6ccn(CC)cc6)cc5)c5ccc([n-]5)c(-c5ccc(C(=O)[O+]=c6ccn(CC)cc6)cc5)c5ccc([nH]5)c(-c5ccc(C(=O)[O+]=c6ccn(CC)cc6)cc5)c5nc3C=C5)C=C4)cc2)cc1.

What is the InChIKey of (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium?

The InChIKey is AGLVORRYFREUEK-CIILXYKUSA-O. The full InChI is InChI=1S/C76H60N8O8/c1-5-81-41-33-57(34-42-81)89-73(85)53-17-9-49(10-18-53)69-61-25-27-63(77-61)70(50-11-19-54(20-12-50)74(86)90-58-35-43-82(6-2)44-36-58)65-29-31-67(79-65)72(52-15-23-56(24-16-52)76(88)92-60-39-47-84(8-4)48-40-60)68-32-30-66(80-68)71(64-28-26-62(69)78-64)51-13-21-55(22-14-51)75(87)91-59-37-45-83(7-3)46-38-59/h9-48H,5-8H2,1-4H3/q+2/p+1/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-.

What are the key properties of (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium?

(1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium has a molecular weight of 1214.37 g/mol, XLogP of 13.18, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethyl-4-pyridinylidene)-[4-[10,15,20-tris[4-[(1-ethyl-4-pyridinylidene)oxoniocarbonyl]phenyl]-21H-porphyrin-22-id-5-yl]benzoyl]oxidanium is sourced from PubChem (CID 102464565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).