2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol

C55H54N4O6 — CID 71260780

About 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol

2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol (PubChem CID 71260780) has the molecular formula C55H54N4O6 and a molecular weight of 867.06 g/mol. Its IUPAC name is 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol.

Molecular Properties

• Compound Name: 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
• PubChem CID: 71260780
• Molecular Formula: C55H54N4O6
• Molecular Weight: 867.06 g/mol
• Exact Mass: 866.40
• IUPAC Name: 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
• SMILES: CCCCCCC1(O)c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c2-c2cccc(O)c2)C=C3)C1(O)CCCCC
• InChI: InChI=1S/C55H54N4O6/c1-3-5-7-9-29-55(65)53-51(37-17-13-21-41(63)33-37)47-27-25-45(58-47)49(35-15-11-19-39(61)31-35)43-23-22-42(56-43)48(34-14-10-18-38(60)30-34)44-24-26-46(57-44)50(36-16-12-20-40(62)32-36)52(59-53)54(55,64)28-8-6-4-2/h10-27,30-33,57-58,60-65H,3-9,28-29H2,1-2H3/b48-42-,48-44-,49-43-,49-45-,50-46-,51-47-,52-50-,53-51-
• InChIKey: MOOKJRSNCNOHSF-ZBFRDEQJSA-N
• XLogP: 12.60
• TPSA: 178.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.06
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol?

The IUPAC name of 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol (CID 71260780) is 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol.

What is the SMILES notation for 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol?

The canonical SMILES for 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol is CCCCCCC1(O)c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c2-c2cccc(O)c2)C=C3)C1(O)CCCCC.

What is the InChIKey of 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol?

The InChIKey is MOOKJRSNCNOHSF-ZBFRDEQJSA-N. The full InChI is InChI=1S/C55H54N4O6/c1-3-5-7-9-29-55(65)53-51(37-17-13-21-41(63)33-37)47-27-25-45(58-47)49(35-15-11-19-39(61)31-35)43-23-22-42(56-43)48(34-14-10-18-38(60)30-34)44-24-26-46(57-44)50(36-16-12-20-40(62)32-36)52(59-53)54(55,64)28-8-6-4-2/h10-27,30-33,57-58,60-65H,3-9,28-29H2,1-2H3/b48-42-,48-44-,49-43-,49-45-,50-46-,51-47-,52-50-,53-51-.

What are the key properties of 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol?

2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol has a molecular weight of 867.06 g/mol, XLogP of 12.60, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol is sourced from PubChem (CID 71260780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).