zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol

C92H66N8O9Zn — CID 158939994

IUPACzinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol
SMILESC1CCOC1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([n-]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C44H30N4O4.C44H28N4O4.C4H8O.Zn/c2*49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27;1-2-4-5-3-1;/h1-24,45,48-52H;1-24H,(H4-2,45,46,47,48,49,50,51,52);1-4H2;/q;-2;;+2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKeyJKCYNFKEBMCARU-HESMJFBISA-N
MW1492.98 g/mol
LogP20.34
Rot. Bonds8

About zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol

zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol (PubChem CID 158939994) has the molecular formula C92H66N8O9Zn and a molecular weight of 1492.98 g/mol. Its IUPAC name is zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol.

Molecular Properties

Compound Namezinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol
PubChem CID158939994
Molecular FormulaC92H66N8O9Zn
Molecular Weight1492.98 g/mol
Exact Mass1490.42
IUPAC Namezinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol
SMILESC1CCOC1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([n-]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C44H30N4O4.C44H28N4O4.C4H8O.Zn/c2*49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27;1-2-4-5-3-1;/h1-24,45,48-52H;1-24H,(H4-2,45,46,47,48,49,50,51,52);1-4H2;/q;-2;;+2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKeyJKCYNFKEBMCARU-HESMJFBISA-N
XLogP20.34
TPSA282.41 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001492.98
LogP ≤ 520.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol with MolForge

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Related Compounds

Temoporfin
CID 60751
5,10,15,20-Tetrakis(4-hydroxyphenyl)porphyrin
CID 135438030
4-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135524769
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
3-[10,15,20-Tris(3-hydroxyphenyl)-21,24-dihydroporphyrin-5-yl]phenol
CID 122877
4-[15-(4-Hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135409863
4-(15-Phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 135428027
3-(10,15,20-Triphenylporphyrin-5-yl)phenol
CID 135481457
3-(15-Phenyl-2,3,22,24-tetrahydroporphyrin-5-yl)phenol
CID 44590593
3-(15-Phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 135487394
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
3-[10-[3-(2-Hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135960763

Frequently Asked Questions

What is the IUPAC name of zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol?
The IUPAC name of zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol (CID 158939994) is zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol.
What is the SMILES notation for zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol?
The canonical SMILES for zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol is C1CCOC1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([n-]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol?
The InChIKey is JKCYNFKEBMCARU-HESMJFBISA-N. The full InChI is InChI=1S/C44H30N4O4.C44H28N4O4.C4H8O.Zn/c2*49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27;1-2-4-5-3-1;/h1-24,45,48-52H;1-24H,(H4-2,45,46,47,48,49,50,51,52);1-4H2;/q;-2;;+2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;.
What are the key properties of zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol?
zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol has a molecular weight of 1492.98 g/mol, XLogP of 20.34, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;4-[10,15,20-tris(4-hydroxyphenyl)porphyrin-22,24-diid-5-yl]phenol is sourced from PubChem (CID 158939994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).