oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc

C112H100N4O9Zn — CID 139160637

IUPACoxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccc([C+]2c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c2c(-c2ccccc2)c3-c2ccccc2)cc1.[Zn]
InChIInChI=1S/C92H60N4O4.5C4H8O.Zn/c97-69-49-41-65(42-50-69)81-85-73(57-25-9-1-10-26-57)74(58-27-11-2-12-28-58)86(93-85)82(66-43-51-70(98)52-44-66)88-77(61-33-17-5-18-34-61)78(62-35-19-6-20-36-62)90(95-88)84(68-47-55-72(100)56-48-68)92-80(64-39-23-8-24-40-64)79(63-37-21-7-22-38-63)91(96-92)83(67-45-53-71(99)54-46-67)89-76(60-31-15-4-16-32-60)75(87(81)94-89)59-29-13-3-14-30-59;5*1-2-4-5-3-1;/h1-56,97-100H;5*1-4H2;
InChIKeyADMBZLNVROIJNW-UHFFFAOYSA-N
MW1711.44 g/mol
LogP24.05
Rot. Bonds12

About oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc

oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc (PubChem CID 139160637) has the molecular formula C112H100N4O9Zn and a molecular weight of 1711.44 g/mol. Its IUPAC name is oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc.

Molecular Properties

Compound Nameoxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc
PubChem CID139160637
Molecular FormulaC112H100N4O9Zn
Molecular Weight1711.44 g/mol
Exact Mass1708.68
IUPAC Nameoxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccc([C+]2c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c2c(-c2ccccc2)c3-c2ccccc2)cc1.[Zn]
InChIInChI=1S/C92H60N4O4.5C4H8O.Zn/c97-69-49-41-65(42-50-69)81-85-73(57-25-9-1-10-26-57)74(58-27-11-2-12-28-58)86(93-85)82(66-43-51-70(98)52-44-66)88-77(61-33-17-5-18-34-61)78(62-35-19-6-20-36-62)90(95-88)84(68-47-55-72(100)56-48-68)92-80(64-39-23-8-24-40-64)79(63-37-21-7-22-38-63)91(96-92)83(67-45-53-71(99)54-46-67)89-76(60-31-15-4-16-32-60)75(87(81)94-89)59-29-13-3-14-30-59;5*1-2-4-5-3-1;/h1-56,97-100H;5*1-4H2;
InChIKeyADMBZLNVROIJNW-UHFFFAOYSA-N
XLogP24.05
TPSA183.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001711.44
LogP ≤ 524.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc with MolForge

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Related Compounds

meso-Tetrakis(4-pentyloxyphenyl)porphyrinato]silver(II)
CID 139072140
{meso-Tetrakis[p-(heptyloxy)phenyl]porphyrinato}silver(II)
CID 139081803
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]zinc dichloromethane disolvate
CID 139085871
(2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
CID 139086077
Ethyl acetate;2-[10,15,20-tris(2,6-dihydroxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzene-1,3-diol;ZINC
CID 139120728
Oxidanium;4-[10,20-bis(4-hydroxyphenyl)-15-quinolin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;nitrobenzene;ZINC
CID 168354178
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
4-[10,15,20-Tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol
CID 139160638
Bis(cyclohexane);hexakis(2-methylphenolate);tris(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);tris(tin(2+))
CID 139201530

Frequently Asked Questions

What is the IUPAC name of oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc?
The IUPAC name of oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc (CID 139160637) is oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc.
What is the SMILES notation for oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc?
The canonical SMILES for oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Oc1ccc([C+]2c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[n-]c2c(-c2ccccc2)c3-c2ccccc2)cc1.[Zn].
What is the InChIKey of oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc?
The InChIKey is ADMBZLNVROIJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H60N4O4.5C4H8O.Zn/c97-69-49-41-65(42-50-69)81-85-73(57-25-9-1-10-26-57)74(58-27-11-2-12-28-58)86(93-85)82(66-43-51-70(98)52-44-66)88-77(61-33-17-5-18-34-61)78(62-35-19-6-20-36-62)90(95-88)84(68-47-55-72(100)56-48-68)92-80(64-39-23-8-24-40-64)79(63-37-21-7-22-38-63)91(96-92)83(67-45-53-71(99)54-46-67)89-76(60-31-15-4-16-32-60)75(87(81)94-89)59-29-13-3-14-30-59;5*1-2-4-5-3-1;/h1-56,97-100H;5*1-4H2;.
What are the key properties of oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc?
oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc has a molecular weight of 1711.44 g/mol, XLogP of 24.05, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenol;zinc is sourced from PubChem (CID 139160637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).