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

C46H34N4O5 — CID 135960763

IUPAC3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOCCOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C46H34N4O5/c51-22-23-55-34-9-3-6-30(26-34)46-41-20-18-39(49-41)44(28-4-1-7-32(53)24-28)37-16-14-35(47-37)43(27-10-12-31(52)13-11-27)36-15-17-38(48-36)45(40-19-21-42(46)50-40)29-5-2-8-33(54)25-29/h1-21,24-26,47,50-54H,22-23H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyMUPGZFBGTPIZMX-CRLDETFASA-N
MW722.80 g/mol
LogP9.81
Rot. Bonds7

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

3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135960763) has the molecular formula C46H34N4O5 and a molecular weight of 722.80 g/mol. Its IUPAC name is 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID135960763
Molecular FormulaC46H34N4O5
Molecular Weight722.80 g/mol
Exact Mass722.25
IUPAC Name3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOCCOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C46H34N4O5/c51-22-23-55-34-9-3-6-30(26-34)46-41-20-18-39(49-41)44(28-4-1-7-32(53)24-28)37-16-14-35(47-37)43(27-10-12-31(52)13-11-27)36-15-17-38(48-36)45(40-19-21-42(46)50-40)29-5-2-8-33(54)25-29/h1-21,24-26,47,50-54H,22-23H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyMUPGZFBGTPIZMX-CRLDETFASA-N
XLogP9.81
TPSA147.51 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 59.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 135960763) is 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is OCCOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is MUPGZFBGTPIZMX-CRLDETFASA-N. The full InChI is InChI=1S/C46H34N4O5/c51-22-23-55-34-9-3-6-30(26-34)46-41-20-18-39(49-41)44(28-4-1-7-32(53)24-28)37-16-14-35(47-37)43(27-10-12-31(52)13-11-27)36-15-17-38(48-36)45(40-19-21-42(46)50-40)29-5-2-8-33(54)25-29/h1-21,24-26,47,50-54H,22-23H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-.
What are the key properties of 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 722.80 g/mol, XLogP of 9.81, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-(2-hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135960763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).