3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C48H38N4O6 — CID 135960764

IUPAC3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOCCOc1cccc(-c2c3nc(c(-c4cccc(OCCO)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4O6/c53-22-24-57-35-8-2-5-31(27-35)47-41-17-15-38(50-41)45(29-10-12-33(55)13-11-29)37-14-16-39(49-37)46(30-4-1-7-34(56)26-30)40-18-19-42(51-40)48(44-21-20-43(47)52-44)32-6-3-9-36(28-32)58-25-23-54/h1-21,26-28,50-51,53-56H,22-25H2/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyVUHYBJAFZVJZJB-ZNSTUQKDSA-N
MW766.85 g/mol
LogP9.48
Rot. Bonds10

About 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135960764) has the molecular formula C48H38N4O6 and a molecular weight of 766.85 g/mol. Its IUPAC name is 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID135960764
Molecular FormulaC48H38N4O6
Molecular Weight766.85 g/mol
Exact Mass766.28
IUPAC Name3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOCCOc1cccc(-c2c3nc(c(-c4cccc(OCCO)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4O6/c53-22-24-57-35-8-2-5-31(27-35)47-41-17-15-38(50-41)45(29-10-12-33(55)13-11-29)37-14-16-39(49-37)46(30-4-1-7-34(56)26-30)40-18-19-42(51-40)48(44-21-20-43(47)52-44)32-6-3-9-36(28-32)58-25-23-54/h1-21,26-28,50-51,53-56H,22-25H2/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-
InChIKeyVUHYBJAFZVJZJB-ZNSTUQKDSA-N
XLogP9.48
TPSA156.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 59.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 135960764) is 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is OCCOc1cccc(-c2c3nc(c(-c4cccc(OCCO)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is VUHYBJAFZVJZJB-ZNSTUQKDSA-N. The full InChI is InChI=1S/C48H38N4O6/c53-22-24-57-35-8-2-5-31(27-35)47-41-17-15-38(50-41)45(29-10-12-33(55)13-11-29)37-14-16-39(49-37)46(30-4-1-7-34(56)26-30)40-18-19-42(51-40)48(44-21-20-43(47)52-44)32-6-3-9-36(28-32)58-25-23-54/h1-21,26-28,50-51,53-56H,22-25H2/b45-37-,45-38-,46-39-,46-40-,47-41-,47-43-,48-42-,48-44-.
What are the key properties of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 766.85 g/mol, XLogP of 9.48, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135960764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).