zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide

C53H45IN4Zn — CID 16742094

IUPACzinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
SMILESCc1cc(C)c(-c2c3nc([13c](-c4ccc(I)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C53H45IN4.Zn/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(55-41)50(37-10-12-38(54)13-11-37)40-15-17-42(56-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(58-44)53(45-20-18-43(51)57-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3;/q-2;+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;/i50+1;
InChIKeyBJQRHOYIGVWAKP-LUCVVZKZSA-N
MW931.26 g/mol
LogP13.96
Rot. Bonds4

About zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide

zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide (PubChem CID 16742094) has the molecular formula C53H45IN4Zn and a molecular weight of 931.26 g/mol. Its IUPAC name is zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide.

Molecular Properties

Compound Namezinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
PubChem CID16742094
Molecular FormulaC53H45IN4Zn
Molecular Weight931.26 g/mol
Exact Mass929.20
IUPAC Namezinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
SMILESCc1cc(C)c(-c2c3nc([13c](-c4ccc(I)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C53H45IN4.Zn/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(55-41)50(37-10-12-38(54)13-11-37)40-15-17-42(56-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(58-44)53(45-20-18-43(51)57-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3;/q-2;+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;/i50+1;
InChIKeyBJQRHOYIGVWAKP-LUCVVZKZSA-N
XLogP13.96
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.26
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 10700756
hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 11468703
zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol
CID 16742250
zinc [4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphonic acid
CID 58763684
trizinc;[3-[15-[3,5-bis(phosphanyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]-5-phosphanylphenyl]phosphane;[3-phosphanyl-2-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane;[3-phosphanyl-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane
CID 158704140
magnesium 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diium-21,23-diide
CID 59073172
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10920069
2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)
CID 15977422
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
2-(4-iodophenyl)-1,3,5-trimethylbenzene
CID 71396711
zinc S-[[4-[15-(4-formylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methyl] ethanethioate
CID 11308976

Frequently Asked Questions

What is the IUPAC name of zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide?
The IUPAC name of zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide (CID 16742094) is zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide.
What is the SMILES notation for zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide?
The canonical SMILES for zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide is Cc1cc(C)c(-c2c3nc([13c](-c4ccc(I)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide?
The InChIKey is BJQRHOYIGVWAKP-LUCVVZKZSA-N. The full InChI is InChI=1S/C53H45IN4.Zn/c1-28-22-31(4)47(32(5)23-28)51-41-16-14-39(55-41)50(37-10-12-38(54)13-11-37)40-15-17-42(56-40)52(48-33(6)24-29(2)25-34(48)7)44-19-21-46(58-44)53(45-20-18-43(51)57-45)49-35(8)26-30(3)27-36(49)9;/h10-27H,1-9H3;/q-2;+2/b50-39-,50-40-,51-41+,51-43+,52-42+,52-44+,53-45+,53-46+;/i50+1;.
What are the key properties of zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide?
zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide has a molecular weight of 931.26 g/mol, XLogP of 13.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide is sourced from PubChem (CID 16742094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).