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

C50H42N4O7 — CID 135960765

IUPAC3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESOCCOc1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(OCCO)c4)c4nc(c(-c5cccc(OCCO)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H42N4O7/c55-22-25-59-36-12-10-31(11-13-36)47-39-14-16-41(51-39)48(32-4-1-7-35(58)28-32)42-18-19-44(53-42)50(34-6-3-9-38(30-34)61-27-24-57)46-21-20-45(54-46)49(43-17-15-40(47)52-43)33-5-2-8-37(29-33)60-26-23-56/h1-21,28-30,52-53,55-58H,22-27H2/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-
InChIKeyVNDKJLIELSIOOY-RGNLWQAKSA-N
MW810.91 g/mol
LogP9.14
Rot. Bonds13

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

3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135960765) has the molecular formula C50H42N4O7 and a molecular weight of 810.91 g/mol. Its IUPAC name is 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID135960765
Molecular FormulaC50H42N4O7
Molecular Weight810.91 g/mol
Exact Mass810.31
IUPAC Name3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESOCCOc1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(OCCO)c4)c4nc(c(-c5cccc(OCCO)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H42N4O7/c55-22-25-59-36-12-10-31(11-13-36)47-39-14-16-41(51-39)48(32-4-1-7-35(58)28-32)42-18-19-44(53-42)50(34-6-3-9-38(30-34)61-27-24-57)46-21-20-45(54-46)49(43-17-15-40(47)52-43)33-5-2-8-37(29-33)60-26-23-56/h1-21,28-30,52-53,55-58H,22-27H2/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-
InChIKeyVNDKJLIELSIOOY-RGNLWQAKSA-N
XLogP9.14
TPSA165.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.91
LogP ≤ 59.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol (CID 135960765) is 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol is OCCOc1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(OCCO)c4)c4nc(c(-c5cccc(OCCO)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is VNDKJLIELSIOOY-RGNLWQAKSA-N. The full InChI is InChI=1S/C50H42N4O7/c55-22-25-59-36-12-10-31(11-13-36)47-39-14-16-41(51-39)48(32-4-1-7-35(58)28-32)42-18-19-44(53-42)50(34-6-3-9-38(30-34)61-27-24-57)46-21-20-45(54-46)49(43-17-15-40(47)52-43)33-5-2-8-37(29-33)60-26-23-56/h1-21,28-30,52-53,55-58H,22-27H2/b47-39-,47-40-,48-41-,48-42-,49-43-,49-45-,50-44-,50-46-.
What are the key properties of 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 810.91 g/mol, XLogP of 9.14, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15,20-bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135960765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).