nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal

C39H46N4NiO — CID 173295294

IUPACnickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal
SMILESCCC1=C(CC)/C2=C(\CC)C3=N/C(=C\C4=N/C(=C(C=CC=O)\C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=C3.[Ni]
InChIInChI=1S/C39H46N4O.Ni/c1-9-24-25(10-2)38-32(18-17-21-44)39-29(14-6)28(13-5)37(43-39)31(16-8)36-27(12-4)26(11-3)35(42-36)30(15-7)33-20-19-23(40-33)22-34(24)41-38;/h17-22H,9-16H2,1-8H3;/b18-17?,23-22-,33-30-,34-22-,35-30-,36-31-,37-31-,38-32-,39-32-;
InChIKeyAEPMTMXKSOWNOI-QBZQUYORSA-N
MW645.52 g/mol
LogP9.94
Rot. Bonds10

About nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal

nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal (PubChem CID 173295294) has the molecular formula C39H46N4NiO and a molecular weight of 645.52 g/mol. Its IUPAC name is nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal.

Molecular Properties

Compound Namenickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal
PubChem CID173295294
Molecular FormulaC39H46N4NiO
Molecular Weight645.52 g/mol
Exact Mass644.30
IUPAC Namenickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal
SMILESCCC1=C(CC)/C2=C(\CC)C3=N/C(=C\C4=N/C(=C(C=CC=O)\C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=C3.[Ni]
InChIInChI=1S/C39H46N4O.Ni/c1-9-24-25(10-2)38-32(18-17-21-44)39-29(14-6)28(13-5)37(43-39)31(16-8)36-27(12-4)26(11-3)35(42-36)30(15-7)33-20-19-23(40-33)22-34(24)41-38;/h17-22H,9-16H2,1-8H3;/b18-17?,23-22-,33-30-,34-22-,35-30-,36-31-,37-31-,38-32-,39-32-;
InChIKeyAEPMTMXKSOWNOI-QBZQUYORSA-N
XLogP9.94
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.52
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal?
The IUPAC name of nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal (CID 173295294) is nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal.
What is the SMILES notation for nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal?
The canonical SMILES for nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal is CCC1=C(CC)/C2=C(\CC)C3=N/C(=C\C4=N/C(=C(C=CC=O)\C5=N/C(=C(/CC)C1=N2)C(CC)=C5CC)C(CC)=C4CC)C=C3.[Ni].
What is the InChIKey of nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal?
The InChIKey is AEPMTMXKSOWNOI-QBZQUYORSA-N. The full InChI is InChI=1S/C39H46N4O.Ni/c1-9-24-25(10-2)38-32(18-17-21-44)39-29(14-6)28(13-5)37(43-39)31(16-8)36-27(12-4)26(11-3)35(42-36)30(15-7)33-20-19-23(40-33)22-34(24)41-38;/h17-22H,9-16H2,1-8H3;/b18-17?,23-22-,33-30-,34-22-,35-30-,36-31-,37-31-,38-32-,39-32-;.
What are the key properties of nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal?
nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal has a molecular weight of 645.52 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;3-(2,3,7,8,10,12,13,15-octaethylporphyrin-5-yl)prop-2-enal is sourced from PubChem (CID 173295294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).