1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol

C36H28Br2N4O6 — CID 162517667

About 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol

1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol (PubChem CID 162517667) has the molecular formula C36H28Br2N4O6 and a molecular weight of 772.45 g/mol. Its IUPAC name is 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol.

Molecular Properties

• Compound Name: 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
• PubChem CID: 162517667
• Molecular Formula: C36H28Br2N4O6
• Molecular Weight: 772.45 g/mol
• Exact Mass: 770.04
• IUPAC Name: 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
• SMILES: CC(O)(O)Oc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(OC(C)(O)O)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C36H28Br2N4O6/c1-35(43,44)47-21-7-3-5-19(17-21)31-23-9-13-27(39-23)33(37)29-15-11-25(41-29)32(20-6-4-8-22(18-20)48-36(2,45)46)26-12-16-30(42-26)34(38)28-14-10-24(31)40-28/h3-18,39,42-46H,1-2H3/b31-23-,31-24-,32-25-,32-26-,33-27+,33-29+,34-28+,34-30+
• InChIKey: AUAIOXRDCKWSSS-DZXRFRPRSA-N
• XLogP: 7.59
• TPSA: 156.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.45
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol?

The IUPAC name of 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol (CID 162517667) is 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol.

What is the SMILES notation for 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol?

The canonical SMILES for 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol is CC(O)(O)Oc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(OC(C)(O)O)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol?

The InChIKey is AUAIOXRDCKWSSS-DZXRFRPRSA-N. The full InChI is InChI=1S/C36H28Br2N4O6/c1-35(43,44)47-21-7-3-5-19(17-21)31-23-9-13-27(39-23)33(37)29-15-11-25(41-29)32(20-6-4-8-22(18-20)48-36(2,45)46)26-12-16-30(42-26)34(38)28-14-10-24(31)40-28/h3-18,39,42-46H,1-2H3/b31-23-,31-24-,32-25-,32-26-,33-27+,33-29+,34-28+,34-30+.

What are the key properties of 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol?

1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol has a molecular weight of 772.45 g/mol, XLogP of 7.59, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol is sourced from PubChem (CID 162517667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).