zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid

C82H70N6O4S2Zn — CID 139213553

IUPACzinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3nc(c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)s4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2]
InChIInChI=1S/C82H72N6O4S2.Zn/c1-79(2,3)49-21-33-65-53(41-49)54-42-50(80(4,5)6)22-34-66(54)87(65)71-39-37-69(93-71)75-61-29-27-59(84-61)73(45-13-17-47(18-14-45)77(89)90)57-25-26-58(83-57)74(46-15-19-48(20-16-46)78(91)92)60-28-30-62(85-60)76(64-32-31-63(75)86-64)70-38-40-72(94-70)88-67-35-23-51(81(7,8)9)43-55(67)56-44-52(82(10,11)12)24-36-68(56)88;/h13-44H,1-12H3,(H4,83,84,85,86,89,90,91,92);/q;+2/p-2/b73-57-,73-59-,74-58-,74-60-,75-61+,75-63+,76-62+,76-64+;
InChIKeyHDFJTVKRGCEHPA-FUKKTGCESA-L
MW1333.02 g/mol
LogP21.48
Rot. Bonds8

About zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid

zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid (PubChem CID 139213553) has the molecular formula C82H70N6O4S2Zn and a molecular weight of 1333.02 g/mol. Its IUPAC name is zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid.

Molecular Properties

Compound Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid
PubChem CID139213553
Molecular FormulaC82H70N6O4S2Zn
Molecular Weight1333.02 g/mol
Exact Mass1330.42
IUPAC Namezinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3nc(c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)s4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2]
InChIInChI=1S/C82H72N6O4S2.Zn/c1-79(2,3)49-21-33-65-53(41-49)54-42-50(80(4,5)6)22-34-66(54)87(65)71-39-37-69(93-71)75-61-29-27-59(84-61)73(45-13-17-47(18-14-45)77(89)90)57-25-26-58(83-57)74(46-15-19-48(20-16-46)78(91)92)60-28-30-62(85-60)76(64-32-31-63(75)86-64)70-38-40-72(94-70)88-67-35-23-51(81(7,8)9)43-55(67)56-44-52(82(10,11)12)24-36-68(56)88;/h13-44H,1-12H3,(H4,83,84,85,86,89,90,91,92);/q;+2/p-2/b73-57-,73-59-,74-58-,74-60-,75-61+,75-63+,76-62+,76-64+;
InChIKeyHDFJTVKRGCEHPA-FUKKTGCESA-L
XLogP21.48
TPSA138.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.02
LogP ≤ 521.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid with MolForge

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Related Compounds

3-{5'-[3,6-Bis-(4-carbazol-9-yl-phenyl)-carbazol-9-yl]-[2,2']bithiophenyl-5-yl}-2-cyano-acrylic acid
CID 101571452
ZINC 4-[10-(4-carboxyphenyl)-15,20-bis(5-hexylthiophen-2-yl)porphyrin-21,23-diid-5-yl]benzoic acid
CID 139213552
ZINC 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid
CID 139213554
ZINC methyl 4-[10,15-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 139261963
Methyl 4-[15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261964
ZINC methyl 4-[10,15-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 139261965
18-Ethyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene-23-carboxylic acid
CID 168328449
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;(E)-3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-N-[3-[[(E)-3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]prop-2-enylidene]amino]buta-1,3-dien-2-yl]prop-2-en-1-imine;ruthenium(2+);diisothiocyanate
CID 57827871
(E)-3-[9-[5-[5-[5-[3-[(E)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazol-3-yl]-2-cyanoprop-2-enoic acid
CID 68244376
2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
CID 71290986
2-[2-[5-[5-[5-(9-Ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
CID 78051179
3-[3-[(Z)-[3-[5-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-2-methylbut-3-en-2-yl]-4-methylbenzoic acid
CID 89833869

Frequently Asked Questions

What is the IUPAC name of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid?
The IUPAC name of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid (CID 139213553) is zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid.
What is the SMILES notation for zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid?
The canonical SMILES for zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2c3nc(c(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)s4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2].
What is the InChIKey of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid?
The InChIKey is HDFJTVKRGCEHPA-FUKKTGCESA-L. The full InChI is InChI=1S/C82H72N6O4S2.Zn/c1-79(2,3)49-21-33-65-53(41-49)54-42-50(80(4,5)6)22-34-66(54)87(65)71-39-37-69(93-71)75-61-29-27-59(84-61)73(45-13-17-47(18-14-45)77(89)90)57-25-26-58(83-57)74(46-15-19-48(20-16-46)78(91)92)60-28-30-62(85-60)76(64-32-31-63(75)86-64)70-38-40-72(94-70)88-67-35-23-51(81(7,8)9)43-55(67)56-44-52(82(10,11)12)24-36-68(56)88;/h13-44H,1-12H3,(H4,83,84,85,86,89,90,91,92);/q;+2/p-2/b73-57-,73-59-,74-58-,74-60-,75-61+,75-63+,76-62+,76-64+;.
What are the key properties of zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid?
zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid has a molecular weight of 1333.02 g/mol, XLogP of 21.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[10-(4-carboxyphenyl)-15,20-bis[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]porphyrin-21,23-diid-5-yl]benzoic acid is sourced from PubChem (CID 139213553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).