2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)

C46H30N4Ni — CID 10996082

IUPAC2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
SMILESC=CC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C46H30N4.Ni/c1-2-30-29-41-44(33-19-11-5-12-20-33)39-26-25-37(48-39)42(31-15-7-3-8-16-31)35-23-24-36(47-35)43(32-17-9-4-10-18-32)38-27-28-40(49-38)45(46(30)50-41)34-21-13-6-14-22-34;/h2-29H,1H2;/q-2;+2/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-;
InChIKeyTWJKWGGGZXZTMT-WNTUHYLGSA-N
MW697.47 g/mol
LogP11.14
Rot. Bonds5

About 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)

2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) (PubChem CID 10996082) has the molecular formula C46H30N4Ni and a molecular weight of 697.47 g/mol. Its IUPAC name is 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
PubChem CID10996082
Molecular FormulaC46H30N4Ni
Molecular Weight697.47 g/mol
Exact Mass696.18
IUPAC Name2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
SMILESC=CC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C46H30N4.Ni/c1-2-30-29-41-44(33-19-11-5-12-20-33)39-26-25-37(48-39)42(31-15-7-3-8-16-31)35-23-24-36(47-35)43(32-17-9-4-10-18-32)38-27-28-40(49-38)45(46(30)50-41)34-21-13-6-14-22-34;/h2-29H,1H2;/q-2;+2/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-;
InChIKeyTWJKWGGGZXZTMT-WNTUHYLGSA-N
XLogP11.14
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.47
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 10032590
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
CID 10327576
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 50921065

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) (CID 10996082) is 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) is C=CC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2].
What is the InChIKey of 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
The InChIKey is TWJKWGGGZXZTMT-WNTUHYLGSA-N. The full InChI is InChI=1S/C46H30N4.Ni/c1-2-30-29-41-44(33-19-11-5-12-20-33)39-26-25-37(48-39)42(31-15-7-3-8-16-31)35-23-24-36(47-35)43(32-17-9-4-10-18-32)38-27-28-40(49-38)45(46(30)50-41)34-21-13-6-14-22-34;/h2-29H,1H2;/q-2;+2/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-;.
What are the key properties of 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) has a molecular weight of 697.47 g/mol, XLogP of 11.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 10996082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).