nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride

C41H25ClN4NiO — CID 135872704

IUPACnickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C41H26ClN4O.Ni/c42-38(47)25-16-29-30-17-19-32(43-30)39(26-10-4-1-5-11-26)34-21-23-36(45-34)41(28-14-8-3-9-15-28)37-24-22-35(46-37)40(27-12-6-2-7-13-27)33-20-18-31(29)44-33;/h1-25H,(H-,43,44,45,46,47);/q-1;+2/p-1/b30-29-,31-29-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-;
InChIKeyUMBVUINLBKNAMX-BKBPEZLESA-M
MW683.82 g/mol
LogP9.69
Rot. Bonds5

About nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride

nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride (PubChem CID 135872704) has the molecular formula C41H25ClN4NiO and a molecular weight of 683.82 g/mol. Its IUPAC name is nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Namenickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride
PubChem CID135872704
Molecular FormulaC41H25ClN4NiO
Molecular Weight683.82 g/mol
Exact Mass682.11
IUPAC Namenickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C41H26ClN4O.Ni/c42-38(47)25-16-29-30-17-19-32(43-30)39(26-10-4-1-5-11-26)34-21-23-36(45-34)41(28-14-8-3-9-15-28)37-24-22-35(46-37)40(27-12-6-2-7-13-27)33-20-18-31(29)44-33;/h1-25H,(H-,43,44,45,46,47);/q-1;+2/p-1/b30-29-,31-29-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-;
InChIKeyUMBVUINLBKNAMX-BKBPEZLESA-M
XLogP9.69
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride?
The IUPAC name of nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride (CID 135872704) is nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride.
What is the SMILES notation for nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride?
The canonical SMILES for nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride is O=C(Cl)/C=C/c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2].
What is the InChIKey of nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride?
The InChIKey is UMBVUINLBKNAMX-BKBPEZLESA-M. The full InChI is InChI=1S/C41H26ClN4O.Ni/c42-38(47)25-16-29-30-17-19-32(43-30)39(26-10-4-1-5-11-26)34-21-23-36(45-34)41(28-14-8-3-9-15-28)37-24-22-35(46-37)40(27-12-6-2-7-13-27)33-20-18-31(29)44-33;/h1-25H,(H-,43,44,45,46,47);/q-1;+2/p-1/b30-29-,31-29-,39-32-,39-34-,40-33-,40-35-,41-36-,41-37-;.
What are the key properties of nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride?
nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride has a molecular weight of 683.82 g/mol, XLogP of 9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride is sourced from PubChem (CID 135872704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).