2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin

C48H62N4 — CID 10919738

About 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin (PubChem CID 10919738) has the molecular formula C48H62N4 and a molecular weight of 695.05 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
• PubChem CID: 10919738
• Molecular Formula: C48H62N4
• Molecular Weight: 695.05 g/mol
• Exact Mass: 694.50
• IUPAC Name: 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
• SMILES: CCCCCCc1c2nc(cc3[nH]c(cc4[nH]c(c(CC)c4CC)c(-c4ccccc4)c4nc1C(CC)=C4CC)c(CC)c3CC)C(CC)=C2CC
• InChI: InChI=1S/C48H62N4/c1-10-19-20-24-27-39-45-35(15-6)33(13-4)42(50-45)28-40-31(11-2)32(12-3)41(49-40)29-43-34(14-5)36(16-7)47(51-43)44(30-25-22-21-23-26-30)48-38(18-9)37(17-8)46(39)52-48/h21-23,25-26,28-29,49,51H,10-20,24,27H2,1-9H3/b40-28-,41-29-,42-28-,43-29-,45-39-,46-39-,47-44-,48-44-
• InChIKey: BLMGGKJGZUHSIY-SDLNMIOPSA-N
• XLogP: 13.82
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.05
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin?

The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin (CID 10919738) is 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin.

What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin?

The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin is CCCCCCc1c2nc(cc3[nH]c(cc4[nH]c(c(CC)c4CC)c(-c4ccccc4)c4nc1C(CC)=C4CC)c(CC)c3CC)C(CC)=C2CC.

What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin?

The InChIKey is BLMGGKJGZUHSIY-SDLNMIOPSA-N. The full InChI is InChI=1S/C48H62N4/c1-10-19-20-24-27-39-45-35(15-6)33(13-4)42(50-45)28-40-31(11-2)32(12-3)41(49-40)29-43-34(14-5)36(16-7)47(51-43)44(30-25-22-21-23-26-30)48-38(18-9)37(17-8)46(39)52-48/h21-23,25-26,28-29,49,51H,10-20,24,27H2,1-9H3/b40-28-,41-29-,42-28-,43-29-,45-39-,46-39-,47-44-,48-44-.

What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin?

2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin has a molecular weight of 695.05 g/mol, XLogP of 13.82, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 10919738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).