methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)

C52H56N4NiO2 — CID 135779778

IUPACmethyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)
SMILESCOC(=O)/C=C/C1=Cc2nc1cc1ccc([n-]1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(cc3ccc([n-]3)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1.[Ni+2]
InChIInChI=1S/C52H57N4O2.Ni/c1-49(2,3)34-22-32(23-35(27-34)50(4,5)6)47-41-18-15-38(53-41)29-39-16-19-43(54-39)48(33-24-36(51(7,8)9)28-37(25-33)52(10,11)12)45-26-31(14-21-46(57)58-13)44(56-45)30-40-17-20-42(47)55-40;/h14-30H,1-13H3,(H-,53,54,55,56,57);/q-1;+2/p-1/b38-29-,39-29-,40-30-,44-30-,47-41-,47-42-,48-43-,48-45-;
InChIKeyYPVHWDWNIHVIJC-GUHOKWCUSA-M
MW827.74 g/mol
LogP12.53
Rot. Bonds4

About methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)

methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+) (PubChem CID 135779778) has the molecular formula C52H56N4NiO2 and a molecular weight of 827.74 g/mol. Its IUPAC name is methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+).

Molecular Properties

Compound Namemethyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)
PubChem CID135779778
Molecular FormulaC52H56N4NiO2
Molecular Weight827.74 g/mol
Exact Mass826.38
IUPAC Namemethyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)
SMILESCOC(=O)/C=C/C1=Cc2nc1cc1ccc([n-]1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(cc3ccc([n-]3)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1.[Ni+2]
InChIInChI=1S/C52H57N4O2.Ni/c1-49(2,3)34-22-32(23-35(27-34)50(4,5)6)47-41-18-15-38(53-41)29-39-16-19-43(54-39)48(33-24-36(51(7,8)9)28-37(25-33)52(10,11)12)45-26-31(14-21-46(57)58-13)44(56-45)30-40-17-20-42(47)55-40;/h14-30H,1-13H3,(H-,53,54,55,56,57);/q-1;+2/p-1/b38-29-,39-29-,40-30-,44-30-,47-41-,47-42-,48-43-,48-45-;
InChIKeyYPVHWDWNIHVIJC-GUHOKWCUSA-M
XLogP12.53
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.74
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)?
The IUPAC name of methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+) (CID 135779778) is methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+).
What is the SMILES notation for methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)?
The canonical SMILES for methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+) is COC(=O)/C=C/C1=Cc2nc1cc1ccc([n-]1)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(cc3ccc([n-]3)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1.[Ni+2].
What is the InChIKey of methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)?
The InChIKey is YPVHWDWNIHVIJC-GUHOKWCUSA-M. The full InChI is InChI=1S/C52H57N4O2.Ni/c1-49(2,3)34-22-32(23-35(27-34)50(4,5)6)47-41-18-15-38(53-41)29-39-16-19-43(54-39)48(33-24-36(51(7,8)9)28-37(25-33)52(10,11)12)45-26-31(14-21-46(57)58-13)44(56-45)30-40-17-20-42(47)55-40;/h14-30H,1-13H3,(H-,53,54,55,56,57);/q-1;+2/p-1/b38-29-,39-29-,40-30-,44-30-,47-41-,47-42-,48-43-,48-45-;.
What are the key properties of methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+)?
methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+) has a molecular weight of 827.74 g/mol, XLogP of 12.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]prop-2-enoate;nickel(2+) is sourced from PubChem (CID 135779778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).