zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide

C46H22F6N4Zn — CID 10557339

IUPACzinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide
SMILESC#Cc1ccc(-c2c3nc(c(-c4c(F)cccc4F)c4ccc([n-]4)c(-c4c(F)cccc4F)c4nc(c(-c5c(F)cccc5F)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C46H22F6N4.Zn/c1-2-24-12-14-25(15-13-24)40-32-16-18-34(53-32)44(41-26(47)6-3-7-27(41)48)36-20-22-38(55-36)46(43-30(51)10-5-11-31(43)52)39-23-21-37(56-39)45(35-19-17-33(40)54-35)42-28(49)8-4-9-29(42)50;/h1,3-23H;/q-2;+2/b40-32-,40-33-,44-34+,44-36+,45-35+,45-37+,46-38+,46-39+;
InChIKeyDERVOSHXVUJAOY-JGBVRYQASA-N
MW810.09 g/mol
LogP11.40
Rot. Bonds4

About zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide

zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide (PubChem CID 10557339) has the molecular formula C46H22F6N4Zn and a molecular weight of 810.09 g/mol. Its IUPAC name is zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide
PubChem CID10557339
Molecular FormulaC46H22F6N4Zn
Molecular Weight810.09 g/mol
Exact Mass808.10
IUPAC Namezinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide
SMILESC#Cc1ccc(-c2c3nc(c(-c4c(F)cccc4F)c4ccc([n-]4)c(-c4c(F)cccc4F)c4nc(c(-c5c(F)cccc5F)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C46H22F6N4.Zn/c1-2-24-12-14-25(15-13-24)40-32-16-18-34(53-32)44(41-26(47)6-3-7-27(41)48)36-20-22-38(55-36)46(43-30(51)10-5-11-31(43)52)39-23-21-37(56-39)45(35-19-17-33(40)54-35)42-28(49)8-4-9-29(42)50;/h1,3-23H;/q-2;+2/b40-32-,40-33-,44-34+,44-36+,45-35+,45-37+,46-38+,46-39+;
InChIKeyDERVOSHXVUJAOY-JGBVRYQASA-N
XLogP11.40
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.09
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
CID 25242649
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279
iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
CID 11297236
zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide
CID 166512473
molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 5249671
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187
copper 5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073185
dizinc;5-[10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diide
CID 22835652
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295

Frequently Asked Questions

What is the IUPAC name of zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide?
The IUPAC name of zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide (CID 10557339) is zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide is C#Cc1ccc(-c2c3nc(c(-c4c(F)cccc4F)c4ccc([n-]4)c(-c4c(F)cccc4F)c4nc(c(-c5c(F)cccc5F)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide?
The InChIKey is DERVOSHXVUJAOY-JGBVRYQASA-N. The full InChI is InChI=1S/C46H22F6N4.Zn/c1-2-24-12-14-25(15-13-24)40-32-16-18-34(53-32)44(41-26(47)6-3-7-27(41)48)36-20-22-38(55-36)46(43-30(51)10-5-11-31(43)52)39-23-21-37(56-39)45(35-19-17-33(40)54-35)42-28(49)8-4-9-29(42)50;/h1,3-23H;/q-2;+2/b40-32-,40-33-,44-34+,44-36+,45-35+,45-37+,46-38+,46-39+;.
What are the key properties of zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide?
zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide has a molecular weight of 810.09 g/mol, XLogP of 11.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5,10,15-tris(2,6-difluorophenyl)-20-(4-ethynylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 10557339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).