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

C94H78N8Zn2 — CID 56653139

IUPACdizinc;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
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7ccccc7)c7ccc([n-]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[n-]8)C=C7)C=C6)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2]
InChIInChI=1S/C94H78N8.2Zn/c1-91(2,3)63-51-61(52-64(55-63)92(4,5)6)89-81-41-37-71(97-81)68(72-38-42-82(98-72)90(62-53-65(93(7,8)9)56-66(54-62)94(10,11)12)84-50-48-80(102-84)88(60-31-23-16-24-32-60)79-47-49-83(89)101-79)34-33-67-69-35-39-73(95-69)85(57-25-17-13-18-26-57)75-43-45-77(99-75)87(59-29-21-15-22-30-59)78-46-44-76(100-78)86(58-27-19-14-20-28-58)74-40-36-70(67)96-74;;/h13-32,35-56H,1-12H3;;/q-4;2*+2/b69-67-,70-67-,71-68-,72-68-,85-73-,85-75-,86-74-,86-76-,87-77-,87-78-,88-79-,88-80-,89-81-,89-83-,90-82-,90-84-;;
InChIKeyMVMZRTWXJPECCA-BBCWVMPLSA-N
MW1450.49 g/mol
LogP22.73
Rot. Bonds6

About 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

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 (PubChem CID 56653139) has the molecular formula C94H78N8Zn2 and a molecular weight of 1450.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedizinc;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
PubChem CID56653139
Molecular FormulaC94H78N8Zn2
Molecular Weight1450.49 g/mol
Exact Mass1446.49
IUPAC Namedizinc;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
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7ccccc7)c7ccc([n-]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[n-]8)C=C7)C=C6)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2]
InChIInChI=1S/C94H78N8.2Zn/c1-91(2,3)63-51-61(52-64(55-63)92(4,5)6)89-81-41-37-71(97-81)68(72-38-42-82(98-72)90(62-53-65(93(7,8)9)56-66(54-62)94(10,11)12)84-50-48-80(102-84)88(60-31-23-16-24-32-60)79-47-49-83(89)101-79)34-33-67-69-35-39-73(95-69)85(57-25-17-13-18-26-57)75-43-45-77(99-75)87(59-29-21-15-22-30-59)78-46-44-76(100-78)86(58-27-19-14-20-28-58)74-40-36-70(67)96-74;;/h13-32,35-56H,1-12H3;;/q-4;2*+2/b69-67-,70-67-,71-68-,72-68-,85-73-,85-75-,86-74-,86-76-,87-77-,87-78-,88-79-,88-80-,89-81-,89-83-,90-82-,90-84-;;
InChIKeyMVMZRTWXJPECCA-BBCWVMPLSA-N
XLogP22.73
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.49
LogP ≤ 522.73
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;5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)ethynyl]porphyrin-22,24-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7ccccc7)c7ccc([n-]7)c(-c7ccccc7)c7nc(c(-c8ccccc8)c8ccc5[n-]8)C=C7)C=C6)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Zn+2].[Zn+2].
What is the InChIKey of 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?
The InChIKey is MVMZRTWXJPECCA-BBCWVMPLSA-N. The full InChI is InChI=1S/C94H78N8.2Zn/c1-91(2,3)63-51-61(52-64(55-63)92(4,5)6)89-81-41-37-71(97-81)68(72-38-42-82(98-72)90(62-53-65(93(7,8)9)56-66(54-62)94(10,11)12)84-50-48-80(102-84)88(60-31-23-16-24-32-60)79-47-49-83(89)101-79)34-33-67-69-35-39-73(95-69)85(57-25-17-13-18-26-57)75-43-45-77(99-75)87(59-29-21-15-22-30-59)78-46-44-76(100-78)86(58-27-19-14-20-28-58)74-40-36-70(67)96-74;;/h13-32,35-56H,1-12H3;;/q-4;2*+2/b69-67-,70-67-,71-68-,72-68-,85-73-,85-75-,86-74-,86-76-,87-77-,87-78-,88-79-,88-80-,89-81-,89-83-,90-82-,90-84-;;.
What are the key properties of 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?
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 has a molecular weight of 1450.49 g/mol, XLogP of 22.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56653139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).