dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide

C70H53BrN8Zn2 — CID 56653846

IUPACdizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide
SMILESCCC(CC)c1c2nc(c(C#Cc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[n-]8)C=C7)[n-]6)C=C5)cc3)c3ccc([n-]3)c(C(CC)CC)c3nc(c(Br)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].[Zn+2]
InChIInChI=1S/C70H53BrN8.2Zn/c1-5-43(6-2)65-55-31-29-51(74-55)50(52-30-32-56(75-52)66(44(7-3)8-4)58-38-40-64(79-58)70(71)63-39-37-57(65)78-63)26-21-42-19-22-47(23-20-42)69-61-35-33-59(76-61)67(45-15-11-9-12-16-45)53-27-24-48(72-53)41-49-25-28-54(73-49)68(46-17-13-10-14-18-46)60-34-36-62(69)77-60;;/h9-20,22-25,27-41,43-44H,5-8H2,1-4H3;;/q-4;2*+2/b48-41-,49-41-,51-50-,52-50-,65-55-,65-57-,66-56-,66-58-,67-53-,67-59-,68-54-,68-60-,69-61-,69-62-,70-63+,70-64+;;
InChIKeyLMUWJUUIFWUSSD-WZWDETCHSA-N
MW1216.93 g/mol
LogP17.11
Rot. Bonds9

About dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide

dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide (PubChem CID 56653846) has the molecular formula C70H53BrN8Zn2 and a molecular weight of 1216.93 g/mol. Its IUPAC name is dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide.

Molecular Properties

Compound Namedizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide
PubChem CID56653846
Molecular FormulaC70H53BrN8Zn2
Molecular Weight1216.93 g/mol
Exact Mass1212.22
IUPAC Namedizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide
SMILESCCC(CC)c1c2nc(c(C#Cc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[n-]8)C=C7)[n-]6)C=C5)cc3)c3ccc([n-]3)c(C(CC)CC)c3nc(c(Br)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].[Zn+2]
InChIInChI=1S/C70H53BrN8.2Zn/c1-5-43(6-2)65-55-31-29-51(74-55)50(52-30-32-56(75-52)66(44(7-3)8-4)58-38-40-64(79-58)70(71)63-39-37-57(65)78-63)26-21-42-19-22-47(23-20-42)69-61-35-33-59(76-61)67(45-15-11-9-12-16-45)53-27-24-48(72-53)41-49-25-28-54(73-49)68(46-17-13-10-14-18-46)60-34-36-62(69)77-60;;/h9-20,22-25,27-41,43-44H,5-8H2,1-4H3;;/q-4;2*+2/b48-41-,49-41-,51-50-,52-50-,65-55-,65-57-,66-56-,66-58-,67-53-,67-59-,68-54-,68-60-,69-61-,69-62-,70-63+,70-64+;;
InChIKeyLMUWJUUIFWUSSD-WZWDETCHSA-N
XLogP17.11
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.93
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide with MolForge

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Related Compounds

dizinc;5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)ethynyl]porphyrin-22,24-diide
CID 56653139
tetrazinc;5-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]-15-[4-[15-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]-10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide
CID 165368231
dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191
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
5,15-diphenylporphyrin-22,24-diide;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene;2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),41,43,45,47,49,51-octacosaene;platinum;bis(platinum(2+));5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 157362843
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
CID 56652116
zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
CID 164677599
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
zinc ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-[(3Z)-4-oxo-3-(4-oxo-2-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-ylidene)-2-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]ethynyl]porphyrin-21,23-diid-5-yl]benzoate
CID 58971623
zinc 2-(10,20-diphenylporphyrin-22,24-diid-5-yl)-5,8-dimethoxy-3-propan-2-yloxynaphthalene-1,4-dione
CID 10629153

Frequently Asked Questions

What is the IUPAC name of dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide?
The IUPAC name of dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide (CID 56653846) is dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide.
What is the SMILES notation for dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide?
The canonical SMILES for dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide is CCC(CC)c1c2nc(c(C#Cc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc(cc7nc(c(-c8ccccc8)c8ccc4[n-]8)C=C7)[n-]6)C=C5)cc3)c3ccc([n-]3)c(C(CC)CC)c3nc(c(Br)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide?
The InChIKey is LMUWJUUIFWUSSD-WZWDETCHSA-N. The full InChI is InChI=1S/C70H53BrN8.2Zn/c1-5-43(6-2)65-55-31-29-51(74-55)50(52-30-32-56(75-52)66(44(7-3)8-4)58-38-40-64(79-58)70(71)63-39-37-57(65)78-63)26-21-42-19-22-47(23-20-42)69-61-35-33-59(76-61)67(45-15-11-9-12-16-45)53-27-24-48(72-53)41-49-25-28-54(73-49)68(46-17-13-10-14-18-46)60-34-36-62(69)77-60;;/h9-20,22-25,27-41,43-44H,5-8H2,1-4H3;;/q-4;2*+2/b48-41-,49-41-,51-50-,52-50-,65-55-,65-57-,66-56-,66-58-,67-53-,67-59-,68-54-,68-60-,69-61-,69-62-,70-63+,70-64+;;.
What are the key properties of dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide?
dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide has a molecular weight of 1216.93 g/mol, XLogP of 17.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;5-bromo-15-[2-[4-(10,20-diphenylporphyrin-22,24-diid-5-yl)phenyl]ethynyl]-10,20-di(pentan-3-yl)porphyrin-22,24-diide is sourced from PubChem (CID 56653846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).