2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol

C52H46N4O8 — CID 67834068

IUPAC2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol
SMILESOCCOc1ccccc1-c1c(-c2ccccc2OCCO)c2c(-c3ccccc3OCCO)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1OCCO)C=C5)[nH]4)C=C3
InChIInChI=1S/C52H46N4O8/c57-23-27-61-45-13-5-1-9-39(45)49-42-22-21-37(55-42)32-36-18-17-34(53-36)31-35-19-20-38(54-35)33-44-50(40-10-2-6-14-46(40)62-28-24-58)51(41-11-3-7-15-47(41)63-29-25-59)52(49)56(44)43-12-4-8-16-48(43)64-30-26-60/h1-22,31-33,53,57-60H,23-30H2/b34-31-,35-31-,36-32-,37-32-,38-33-,44-33-,49-42-,52-49-
InChIKeyHOQHRXZOLSZMNY-IWEODRMDSA-N
MW854.96 g/mol
LogP8.60
Rot. Bonds16

About 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol

2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol (PubChem CID 67834068) has the molecular formula C52H46N4O8 and a molecular weight of 854.96 g/mol. Its IUPAC name is 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol
PubChem CID67834068
Molecular FormulaC52H46N4O8
Molecular Weight854.96 g/mol
Exact Mass854.33
IUPAC Name2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol
SMILESOCCOc1ccccc1-c1c(-c2ccccc2OCCO)c2c(-c3ccccc3OCCO)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1OCCO)C=C5)[nH]4)C=C3
InChIInChI=1S/C52H46N4O8/c57-23-27-61-45-13-5-1-9-39(45)49-42-22-21-37(55-42)32-36-18-17-34(53-36)31-35-19-20-38(54-35)33-44-50(40-10-2-6-14-46(40)62-28-24-58)51(41-11-3-7-15-47(41)63-29-25-59)52(49)56(44)43-12-4-8-16-48(43)64-30-26-60/h1-22,31-33,53,57-60H,23-30H2/b34-31-,35-31-,36-32-,37-32-,38-33-,44-33-,49-42-,52-49-
InChIKeyHOQHRXZOLSZMNY-IWEODRMDSA-N
XLogP8.60
TPSA164.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.96
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol?
The IUPAC name of 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol (CID 67834068) is 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol is OCCOc1ccccc1-c1c(-c2ccccc2OCCO)c2c(-c3ccccc3OCCO)c3nc(cc4ccc(cc5nc(cc1n2-c1ccccc1OCCO)C=C5)[nH]4)C=C3.
What is the InChIKey of 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol?
The InChIKey is HOQHRXZOLSZMNY-IWEODRMDSA-N. The full InChI is InChI=1S/C52H46N4O8/c57-23-27-61-45-13-5-1-9-39(45)49-42-22-21-37(55-42)32-36-18-17-34(53-36)31-35-19-20-38(54-35)33-44-50(40-10-2-6-14-46(40)62-28-24-58)51(41-11-3-7-15-47(41)63-29-25-59)52(49)56(44)43-12-4-8-16-48(43)64-30-26-60/h1-22,31-33,53,57-60H,23-30H2/b34-31-,35-31-,36-32-,37-32-,38-33-,44-33-,49-42-,52-49-.
What are the key properties of 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol?
2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol has a molecular weight of 854.96 g/mol, XLogP of 8.60, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3,21-tris[2-(2-hydroxyethoxy)phenyl]-23H-porphyrin-5-yl]phenoxy]ethanol is sourced from PubChem (CID 67834068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).