4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C32H22N4O2 — CID 135409863

IUPAC4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C32H22N4O2/c37-25-9-1-19(2-10-25)31-27-13-5-21(33-27)17-23-7-15-29(35-23)32(20-3-11-26(38)12-4-20)30-16-8-24(36-30)18-22-6-14-28(31)34-22/h1-18,33,36-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-
InChIKeyXCOXZEDOXSZBGG-DTEHSSGNSA-N
MW494.55 g/mol
LogP7.40
Rot. Bonds2

About 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 135409863) has the molecular formula C32H22N4O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID135409863
Molecular FormulaC32H22N4O2
Molecular Weight494.55 g/mol
Exact Mass494.17
IUPAC Name4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C32H22N4O2/c37-25-9-1-19(2-10-25)31-27-13-5-21(33-27)17-23-7-15-29(35-23)32(20-3-11-26(38)12-4-20)30-16-8-24(36-30)18-22-6-14-28(31)34-22/h1-18,33,36-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-
InChIKeyXCOXZEDOXSZBGG-DTEHSSGNSA-N
XLogP7.40
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 135409863) is 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is XCOXZEDOXSZBGG-DTEHSSGNSA-N. The full InChI is InChI=1S/C32H22N4O2/c37-25-9-1-19(2-10-25)31-27-13-5-21(33-27)17-23-7-15-29(35-23)32(20-3-11-26(38)12-4-20)30-16-8-24(36-30)18-22-6-14-28(31)34-22/h1-18,33,36-38H/b21-17-,22-18-,23-17-,24-18-,31-27-,31-28-,32-29-,32-30-.
What are the key properties of 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 494.55 g/mol, XLogP of 7.40, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 135409863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).