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

C56H44N8O3 — CID 123183506

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

N-[3-[4-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (PubChem CID 123183506) has the molecular formula C56H44N8O3 and a molecular weight of 877.02 g/mol. Its IUPAC name is N-[3-[4-[10,20-bis(4-cyanophenyl)-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-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
• PubChem CID: 123183506
• Molecular Formula: C56H44N8O3
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.35
• IUPAC Name: N-[3-[4-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
• SMILES: COc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C56H44N8O3/c1-66-42-15-11-40(12-16-42)55-48-23-19-44(61-48)53(38-7-3-35(32-57)4-8-38)46-21-25-50(63-46)56(41-13-17-43(18-14-41)67-30-2-28-60-52(65)31-37-27-29-59-34-37)51-26-22-47(64-51)54(45-20-24-49(55)62-45)39-9-5-36(33-58)6-10-39/h3-27,29,34,59,61-64H,2,28,30-31H2,1H3,(H,60,65)
• InChIKey: ZQJJCGGNRQBELE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[10,20-bis(4-cyanophenyl)-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-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide (CID 123183506) is N-[3-[4-[10,20-bis(4-cyanophenyl)-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-[10,20-bis(4-cyanophenyl)-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-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is COc1ccc(C2=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc([nH]3)C(c3ccc(OCCCNC(=O)Cc4cc[nH]c4)cc3)=c3ccc([nH]3)=C(c3ccc(C#N)cc3)c3ccc2[nH]3)cc1.

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

The InChIKey is ZQJJCGGNRQBELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N8O3/c1-66-42-15-11-40(12-16-42)55-48-23-19-44(61-48)53(38-7-3-35(32-57)4-8-38)46-21-25-50(63-46)56(41-13-17-43(18-14-41)67-30-2-28-60-52(65)31-37-27-29-59-34-37)51-26-22-47(64-51)54(45-20-24-49(55)62-45)39-9-5-36(33-58)6-10-39/h3-27,29,34,59,61-64H,2,28,30-31H2,1H3,(H,60,65).

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

N-[3-[4-[10,20-bis(4-cyanophenyl)-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 6.51, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide is sourced from PubChem (CID 123183506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).