3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol

C32H20N4O2 — CID 66733823

IUPAC3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol
SMILESOc1cccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3cccc(O)c3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c1
InChIInChI=1S/C32H20N4O2/c37-25-5-1-3-19(15-25)31-27-11-7-21(33-27)17-23-9-13-29(35-23)32(20-4-2-6-26(38)16-20)30-14-10-24(36-30)18-22-8-12-28(31)34-22/h1-18,37-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-
InChIKeyQVIHRNBWIWSYIB-DTEHSSGNSA-N
MW492.54 g/mol
LogP6.04
Rot. Bonds2

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

3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol (PubChem CID 66733823) has the molecular formula C32H20N4O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol
PubChem CID66733823
Molecular FormulaC32H20N4O2
Molecular Weight492.54 g/mol
Exact Mass492.16
IUPAC Name3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol
SMILESOc1cccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3cccc(O)c3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c1
InChIInChI=1S/C32H20N4O2/c37-25-5-1-3-19(15-25)31-27-11-7-21(33-27)17-23-9-13-29(35-23)32(20-4-2-6-26(38)16-20)30-14-10-24(36-30)18-22-8-12-28(31)34-22/h1-18,37-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-
InChIKeyQVIHRNBWIWSYIB-DTEHSSGNSA-N
XLogP6.04
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol?
The IUPAC name of 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol (CID 66733823) is 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol?
The canonical SMILES for 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol is Oc1cccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3cccc(O)c3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)c1.
What is the InChIKey of 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol?
The InChIKey is QVIHRNBWIWSYIB-DTEHSSGNSA-N. The full InChI is InChI=1S/C32H20N4O2/c37-25-5-1-3-19(15-25)31-27-11-7-21(33-27)17-23-9-13-29(35-23)32(20-4-2-6-26(38)16-20)30-14-10-24(36-30)18-22-8-12-28(31)34-22/h1-18,37-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-.
What are the key properties of 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol?
3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol has a molecular weight of 492.54 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-hydroxyphenyl)porphyrin-5-yl]phenol is sourced from PubChem (CID 66733823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).