copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile

C78H90CuN6 — CID 11217073

IUPACcopper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C(C#N)=C4)C(C#N)=C3)cc(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C78H90N6.Cu/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24;/h25-42H,1-24H3;/q-2;+2/b65-59-,65-63-,66-60-,66-64-,67-61-,68-62-,69-68-,70-67-;
InChIKeyCCOBGALIQQUTIR-ITISJHFLSA-N
MW1175.17 g/mol
LogP20.75
Rot. Bonds4

About copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile

copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile (PubChem CID 11217073) has the molecular formula C78H90CuN6 and a molecular weight of 1175.17 g/mol. Its IUPAC name is copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile.

Molecular Properties

Compound Namecopper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile
PubChem CID11217073
Molecular FormulaC78H90CuN6
Molecular Weight1175.17 g/mol
Exact Mass1173.65
IUPAC Namecopper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C(C#N)=C4)C(C#N)=C3)cc(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C78H90N6.Cu/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24;/h25-42H,1-24H3;/q-2;+2/b65-59-,65-63-,66-60-,66-64-,67-61-,68-62-,69-68-,70-67-;
InChIKeyCCOBGALIQQUTIR-ITISJHFLSA-N
XLogP20.75
TPSA101.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.17
LogP ≤ 520.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
CID 135436828
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
zinc 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-(4-ethynylphenyl)-20,22,24,26-tetraza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19(23),20-dodecaene
CID 135528279
copper 5,10,20-tris(3,5-ditert-butylphenyl)-15-(4-iodophenyl)porphyrin-21,23-diid-2-ol
CID 135480498
copper 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)porphyrin-21,23-diid-2-ol
CID 135433686
10,15,20,25,35,40,50-heptakis(3,5-ditert-butylphenyl)-45-(4-iodophenyl)-3,7,28,32,51,52,53,54,55,57-decaza-56,58-diazanidatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(51),2,4,6(29),7,9(55),10,12,14,16(57),17,19,21,23,25,27,30,32,34,36,38,40,42,44(53),45,47,49-heptacosaene;nickel(2+)
CID 22835031
zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 10032590
zinc 4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
CID 25242649
iron(2+);4-[10,15,20-tris(4-cyanophenyl)porphyrin-22,24-diid-5-yl]benzonitrile
CID 11297236
5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
CID 11513340
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)
CID 11650908
(1S)-N-[2-[15-[2,6-bis[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-5-yl]-3-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;cobalt(2+)
CID 11251907

Frequently Asked Questions

What is the IUPAC name of copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile?
The IUPAC name of copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile (CID 11217073) is copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile.
What is the SMILES notation for copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile?
The canonical SMILES for copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C(C#N)=C4)C(C#N)=C3)cc(C(C)(C)C)c1.[Cu+2].
What is the InChIKey of copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile?
The InChIKey is CCOBGALIQQUTIR-ITISJHFLSA-N. The full InChI is InChI=1S/C78H90N6.Cu/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24;/h25-42H,1-24H3;/q-2;+2/b65-59-,65-63-,66-60-,66-64-,67-61-,68-62-,69-68-,70-67-;.
What are the key properties of copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile?
copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile has a molecular weight of 1175.17 g/mol, XLogP of 20.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile is sourced from PubChem (CID 11217073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).