5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)

C50H54N4Ni — CID 11513340

IUPAC5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
SMILESC=Cc1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc1[n-]5)C=C4)[n-]3)C=C2.[Ni+2]
InChIInChI=1S/C50H54N4.Ni/c1-14-38-39-19-21-43(53-39)45(30-23-32(47(2,3)4)27-33(24-30)48(5,6)7)41-17-15-36(51-41)29-37-16-18-42(52-37)46(44-22-20-40(38)54-44)31-25-34(49(8,9)10)28-35(26-31)50(11,12)13;/h14-29H,1H2,2-13H3;/q-2;+2/b36-29-,37-29-,39-38-,40-38-,45-41-,45-43-,46-42-,46-44-;
InChIKeyVEVKISOUVUPAFR-PIDBOACSSA-N
MW769.70 g/mol
LogP13.08
Rot. Bonds3

About 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)

5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+) (PubChem CID 11513340) has the molecular formula C50H54N4Ni and a molecular weight of 769.70 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
PubChem CID11513340
Molecular FormulaC50H54N4Ni
Molecular Weight769.70 g/mol
Exact Mass768.37
IUPAC Name5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
SMILESC=Cc1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc1[n-]5)C=C4)[n-]3)C=C2.[Ni+2]
InChIInChI=1S/C50H54N4.Ni/c1-14-38-39-19-21-43(53-39)45(30-23-32(47(2,3)4)27-33(24-30)48(5,6)7)41-17-15-36(51-41)29-37-16-18-42(52-37)46(44-22-20-40(38)54-44)31-25-34(49(8,9)10)28-35(26-31)50(11,12)13;/h14-29H,1H2,2-13H3;/q-2;+2/b36-29-,37-29-,39-38-,40-38-,45-41-,45-43-,46-42-,46-44-;
InChIKeyVEVKISOUVUPAFR-PIDBOACSSA-N
XLogP13.08
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.70
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

zinc 5-ethenyl-10,15,20-tris(4-methylphenyl)porphyrin-22,24-diide
CID 11250914
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
methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)
CID 135779778
zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
CID 15975643
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
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 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
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
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 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
CID 10327984

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+) (CID 11513340) is 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+) is C=Cc1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc1[n-]5)C=C4)[n-]3)C=C2.[Ni+2].
What is the InChIKey of 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)?
The InChIKey is VEVKISOUVUPAFR-PIDBOACSSA-N. The full InChI is InChI=1S/C50H54N4.Ni/c1-14-38-39-19-21-43(53-39)45(30-23-32(47(2,3)4)27-33(24-30)48(5,6)7)41-17-15-36(51-41)29-37-16-18-42(52-37)46(44-22-20-40(38)54-44)31-25-34(49(8,9)10)28-35(26-31)50(11,12)13;/h14-29H,1H2,2-13H3;/q-2;+2/b36-29-,37-29-,39-38-,40-38-,45-41-,45-43-,46-42-,46-44-;.
What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)?
5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+) has a molecular weight of 769.70 g/mol, XLogP of 13.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 11513340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).