3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol

C43H42N4O2 — CID 66734264

IUPAC3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol
SMILESCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC1=N2
InChIInChI=1S/C43H42N4O2/c1-2-3-4-5-6-7-8-9-10-17-35-36-22-24-40(46-36)42(29-13-11-15-33(48)26-29)38-20-18-31(44-38)28-32-19-21-39(45-32)43(41-25-23-37(35)47-41)30-14-12-16-34(49)27-30/h11-16,18-28,48-49H,2-10,17H2,1H3/b31-28-,32-28-,36-35-,37-35-,42-38-,42-40-,43-39-,43-41-
InChIKeyGKTVGMCFIBWKFY-QOTUXCJYSA-N
MW646.84 g/mol
LogP10.34
Rot. Bonds12

About 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol

3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol (PubChem CID 66734264) has the molecular formula C43H42N4O2 and a molecular weight of 646.84 g/mol. Its IUPAC name is 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol
PubChem CID66734264
Molecular FormulaC43H42N4O2
Molecular Weight646.84 g/mol
Exact Mass646.33
IUPAC Name3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol
SMILESCCCCCCCCCCC/C1=C2\C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC1=N2
InChIInChI=1S/C43H42N4O2/c1-2-3-4-5-6-7-8-9-10-17-35-36-22-24-40(46-36)42(29-13-11-15-33(48)26-29)38-20-18-31(44-38)28-32-19-21-39(45-32)43(41-25-23-37(35)47-41)30-14-12-16-34(49)27-30/h11-16,18-28,48-49H,2-10,17H2,1H3/b31-28-,32-28-,36-35-,37-35-,42-38-,42-40-,43-39-,43-41-
InChIKeyGKTVGMCFIBWKFY-QOTUXCJYSA-N
XLogP10.34
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol?
The IUPAC name of 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol (CID 66734264) is 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol?
The canonical SMILES for 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol is CCCCCCCCCCC/C1=C2\C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC(=N2)/C=C2/C=CC(=N2)/C(c2cccc(O)c2)=C2/C=CC1=N2.
What is the InChIKey of 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol?
The InChIKey is GKTVGMCFIBWKFY-QOTUXCJYSA-N. The full InChI is InChI=1S/C43H42N4O2/c1-2-3-4-5-6-7-8-9-10-17-35-36-22-24-40(46-36)42(29-13-11-15-33(48)26-29)38-20-18-31(44-38)28-32-19-21-39(45-32)43(41-25-23-37(35)47-41)30-14-12-16-34(49)27-30/h11-16,18-28,48-49H,2-10,17H2,1H3/b31-28-,32-28-,36-35-,37-35-,42-38-,42-40-,43-39-,43-41-.
What are the key properties of 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol?
3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol has a molecular weight of 646.84 g/mol, XLogP of 10.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-hydroxyphenyl)-10-undecylporphyrin-5-yl]phenol is sourced from PubChem (CID 66734264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).