N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide

C56H44N8O3 — CID 123547771

About N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide

N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (PubChem CID 123547771) has the molecular formula C56H44N8O3 and a molecular weight of 877.02 g/mol. Its IUPAC name is N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
• PubChem CID: 123547771
• Molecular Formula: C56H44N8O3
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.35
• IUPAC Name: N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
• SMILES: [C-]#[N+]c1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)c3ccc([nH]3)C(c3ccc(C#N)cc3)=c3ccc([nH]3)=C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C56H44N8O3/c1-58-41-14-8-38(9-15-41)54-46-22-26-49(63-46)55(39-10-16-42(66-2)17-11-39)48-24-20-44(61-48)53(37-6-4-35(33-57)5-7-37)45-21-25-50(62-45)56(51-27-23-47(54)64-51)40-12-18-43(19-13-40)67-31-3-29-60-52(65)32-36-28-30-59-34-36/h4-28,30,34,59,61-64H,3,29,31-32H2,2H3,(H,60,65)
• InChIKey: JJSUGITWGNFUCA-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 154.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?

The IUPAC name of N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (CID 123547771) is N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide.

What is the SMILES notation for N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?

The canonical SMILES for N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is [C-]#[N+]c1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)c3ccc([nH]3)C(c3ccc(C#N)cc3)=c3ccc([nH]3)=C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1.

What is the InChIKey of N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?

The InChIKey is JJSUGITWGNFUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N8O3/c1-58-41-14-8-38(9-15-41)54-46-22-26-49(63-46)55(39-10-16-42(66-2)17-11-39)48-24-20-44(61-48)53(37-6-4-35(33-57)5-7-37)45-21-25-50(62-45)56(51-27-23-47(54)64-51)40-12-18-43(19-13-40)67-31-3-29-60-52(65)32-36-28-30-59-34-36/h4-28,30,34,59,61-64H,3,29,31-32H2,2H3,(H,60,65).

What are the key properties of N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide?

N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide has a molecular weight of 877.02 g/mol, XLogP of 7.19, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is sourced from PubChem (CID 123547771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).