2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol

C52H46N4O8 — CID 135897829

IUPAC2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCO)cc4)c4nc(c(-c5ccc(OCCO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H46N4O8/c57-25-29-61-37-9-1-33(2-10-37)49-41-17-19-43(53-41)50(34-3-11-38(12-4-34)62-30-26-58)45-21-23-47(55-45)52(36-7-15-40(16-8-36)64-32-28-60)48-24-22-46(56-48)51(44-20-18-42(49)54-44)35-5-13-39(14-6-35)63-31-27-59/h1-24,53,56-60H,25-32H2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyBQLHKVZEPBPQOJ-RCOMQYLTSA-N
MW854.96 g/mol
LogP8.81
Rot. Bonds16

About 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol

2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol (PubChem CID 135897829) has the molecular formula C52H46N4O8 and a molecular weight of 854.96 g/mol. Its IUPAC name is 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
PubChem CID135897829
Molecular FormulaC52H46N4O8
Molecular Weight854.96 g/mol
Exact Mass854.33
IUPAC Name2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
SMILESOCCOc1ccc(-c2c3nc(c(-c4ccc(OCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCO)cc4)c4nc(c(-c5ccc(OCCO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H46N4O8/c57-25-29-61-37-9-1-33(2-10-37)49-41-17-19-43(53-41)50(34-3-11-38(12-4-34)62-30-26-58)45-21-23-47(55-45)52(36-7-15-40(16-8-36)64-32-28-60)48-24-22-46(56-48)51(44-20-18-42(49)54-44)35-5-13-39(14-6-35)63-31-27-59/h1-24,53,56-60H,25-32H2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChIKeyBQLHKVZEPBPQOJ-RCOMQYLTSA-N
XLogP8.81
TPSA175.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 58.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol (CID 135897829) is 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol is OCCOc1ccc(-c2c3nc(c(-c4ccc(OCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCO)cc4)c4nc(c(-c5ccc(OCCO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol?
The InChIKey is BQLHKVZEPBPQOJ-RCOMQYLTSA-N. The full InChI is InChI=1S/C52H46N4O8/c57-25-29-61-37-9-1-33(2-10-37)49-41-17-19-43(53-41)50(34-3-11-38(12-4-34)62-30-26-58)45-21-23-47(55-45)52(36-7-15-40(16-8-36)64-32-28-60)48-24-22-46(56-48)51(44-20-18-42(49)54-44)35-5-13-39(14-6-35)63-31-27-59/h1-24,53,56-60H,25-32H2/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.
What are the key properties of 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol?
2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol has a molecular weight of 854.96 g/mol, XLogP of 8.81, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,15,20-tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol is sourced from PubChem (CID 135897829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).