[4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate

C80H66N8O8 — CID 162788111

About [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate

[4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate (PubChem CID 162788111) has the molecular formula C80H66N8O8 and a molecular weight of 1267.46 g/mol. Its IUPAC name is [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate.

Molecular Properties

• Compound Name: [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate
• PubChem CID: 162788111
• Molecular Formula: C80H66N8O8
• Molecular Weight: 1267.46 g/mol
• Exact Mass: 1266.50
• IUPAC Name: [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate
• SMILES: O=C(CCCc1ccncc1)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)CCCc5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)CCCc5ccncc5)cc4)c4nc(c(-c5ccc(OC(=O)CCCc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C80H66N8O8/c89-73(9-1-5-53-37-45-81-46-38-53)93-61-21-13-57(14-22-61)77-65-29-31-67(85-65)78(58-15-23-62(24-16-58)94-74(90)10-2-6-54-39-47-82-48-40-54)69-33-35-71(87-69)80(60-19-27-64(28-20-60)96-76(92)12-4-8-56-43-51-84-52-44-56)72-36-34-70(88-72)79(68-32-30-66(77)86-68)59-17-25-63(26-18-59)95-75(91)11-3-7-55-41-49-83-50-42-55/h13-52,85,88H,1-12H2/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-
• InChIKey: LRMFYMFXDNJROJ-ZEQKYEIZSA-N
• XLogP: 16.62
• TPSA: 214.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.46
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate?

The IUPAC name of [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate (CID 162788111) is [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate.

What is the SMILES notation for [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate?

The canonical SMILES for [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate is O=C(CCCc1ccncc1)Oc1ccc(-c2c3nc(c(-c4ccc(OC(=O)CCCc5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(OC(=O)CCCc5ccncc5)cc4)c4nc(c(-c5ccc(OC(=O)CCCc6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate?

The InChIKey is LRMFYMFXDNJROJ-ZEQKYEIZSA-N. The full InChI is InChI=1S/C80H66N8O8/c89-73(9-1-5-53-37-45-81-46-38-53)93-61-21-13-57(14-22-61)77-65-29-31-67(85-65)78(58-15-23-62(24-16-58)94-74(90)10-2-6-54-39-47-82-48-40-54)69-33-35-71(87-69)80(60-19-27-64(28-20-60)96-76(92)12-4-8-56-43-51-84-52-44-56)72-36-34-70(88-72)79(68-32-30-66(77)86-68)59-17-25-63(26-18-59)95-75(91)11-3-7-55-41-49-83-50-42-55/h13-52,85,88H,1-12H2/b77-65-,77-66-,78-67-,78-69-,79-68-,79-70-,80-71-,80-72-.

What are the key properties of [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate?

[4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate has a molecular weight of 1267.46 g/mol, XLogP of 16.62, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10,15,20-tris[4-(4-pyridin-4-ylbutanoyloxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] 4-pyridin-4-ylbutanoate is sourced from PubChem (CID 162788111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).