methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)

C43H30N4NiO2 — CID 25229252

IUPACmethyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)
SMILESCOC(=O)/C=C/Cc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C43H30N4O2.Ni/c1-49-40(48)19-11-18-31-32-20-22-34(44-32)41(28-12-5-2-6-13-28)36-24-26-38(46-36)43(30-16-9-4-10-17-30)39-27-25-37(47-39)42(29-14-7-3-8-15-29)35-23-21-33(31)45-35;/h2-17,19-27H,18H2,1H3;/q-2;+2/b19-11+,32-31-,33-31-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;
InChIKeyHVQCVRFOYADLDZ-CLIIFWPJSA-N
MW693.43 g/mol
LogP9.18
Rot. Bonds6

About methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)

methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+) (PubChem CID 25229252) has the molecular formula C43H30N4NiO2 and a molecular weight of 693.43 g/mol. Its IUPAC name is methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+).

Molecular Properties

Compound Namemethyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)
PubChem CID25229252
Molecular FormulaC43H30N4NiO2
Molecular Weight693.43 g/mol
Exact Mass692.17
IUPAC Namemethyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)
SMILESCOC(=O)/C=C/Cc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C43H30N4O2.Ni/c1-49-40(48)19-11-18-31-32-20-22-34(44-32)41(28-12-5-2-6-13-28)36-24-26-38(46-36)43(30-16-9-4-10-17-30)39-27-25-37(47-39)42(29-14-7-3-8-15-29)35-23-21-33(31)45-35;/h2-17,19-27H,18H2,1H3;/q-2;+2/b19-11+,32-31-,33-31-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;
InChIKeyHVQCVRFOYADLDZ-CLIIFWPJSA-N
XLogP9.18
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.43
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+) with MolForge

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Related Compounds

nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
gold;methyl 4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzoate
CID 162468799
copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate
CID 11992043
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
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
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
CID 15884671
(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 139247176

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)?
The IUPAC name of methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+) (CID 25229252) is methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+).
What is the SMILES notation for methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)?
The canonical SMILES for methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+) is COC(=O)/C=C/Cc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2].
What is the InChIKey of methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)?
The InChIKey is HVQCVRFOYADLDZ-CLIIFWPJSA-N. The full InChI is InChI=1S/C43H30N4O2.Ni/c1-49-40(48)19-11-18-31-32-20-22-34(44-32)41(28-12-5-2-6-13-28)36-24-26-38(46-36)43(30-16-9-4-10-17-30)39-27-25-37(47-39)42(29-14-7-3-8-15-29)35-23-21-33(31)45-35;/h2-17,19-27H,18H2,1H3;/q-2;+2/b19-11+,32-31-,33-31-,41-34-,41-36-,42-35-,42-37-,43-38-,43-39-;.
What are the key properties of methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+)?
methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+) has a molecular weight of 693.43 g/mol, XLogP of 9.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)but-2-enoate;nickel(2+) is sourced from PubChem (CID 25229252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).