2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one

C37H46N4O2 — CID 136786573

About 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one

2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one (PubChem CID 136786573) has the molecular formula C37H46N4O2 and a molecular weight of 578.80 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one.

Molecular Properties

• Compound Name: 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
• PubChem CID: 136786573
• Molecular Formula: C37H46N4O2
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.36
• IUPAC Name: 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
• SMILES: CCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)C(=O)c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CO)C1=N2)C(CC)=C3CC
• InChI: InChI=1S/C37H46N4O2/c1-9-20-24(13-5)33-28(19-42)34-25(14-6)21(10-2)30(39-34)18-32-23(12-4)27(16-8)36(41-32)37(43)35-26(15-7)22(11-3)31(40-35)17-29(20)38-33/h17-19,40-42H,9-16H2,1-8H3/b29-17-,30-18-
• InChIKey: KTFIXVYPKWVWOH-LZUTUTKMSA-N
• XLogP: 9.10
• TPSA: 93.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one?

The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one (CID 136786573) is 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one.

What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one?

The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one is CCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)C(=O)c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CO)C1=N2)C(CC)=C3CC.

What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one?

The InChIKey is KTFIXVYPKWVWOH-LZUTUTKMSA-N. The full InChI is InChI=1S/C37H46N4O2/c1-9-20-24(13-5)33-28(19-42)34-25(14-6)21(10-2)30(39-34)18-32-23(12-4)27(16-8)36(41-32)37(43)35-26(15-7)22(11-3)31(40-35)17-29(20)38-33/h17-19,40-42H,9-16H2,1-8H3/b29-17-,30-18-.

What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one?

2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one has a molecular weight of 578.80 g/mol, XLogP of 9.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one is sourced from PubChem (CID 136786573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).