nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate

C42H42N4NiO2 — CID 21456861

About nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate

nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate (PubChem CID 21456861) has the molecular formula C42H42N4NiO2 and a molecular weight of 693.52 g/mol. Its IUPAC name is nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate.

Molecular Properties

• Compound Name: nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate
• PubChem CID: 21456861
• Molecular Formula: C42H42N4NiO2
• Molecular Weight: 693.52 g/mol
• Exact Mass: 692.27
• IUPAC Name: nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate
• SMILES: CCC1=C(C)/C2=C/C3=N/C(=C(/c4ccccc4)c4[n-]c(c(CC)c4C)/C(=C\[O-])C4=N/C(=C(/C=C/C=O)C1=N2)C(CC)=C4C)C(C)=C3CC.[Ni+2]
• InChI: InChI=1S/C42H44N4O2.Ni/c1-9-28-24(6)38-36(27-17-14-13-15-18-27)39-26(8)31(12-4)42(46-39)33(22-48)37-25(7)30(11-3)41(45-37)32(19-16-20-47)40-29(10-2)23(5)34(43-40)21-35(28)44-38;/h13-22H,9-12H2,1-8H3,(H2,43,44,45,46,47,48);/q;+2/p-2/b34-21-,35-21-,37-33-,38-36-,39-36-,40-32-,41-32-,42-33-
• InChIKey: UWCWKOZSCFMHQI-JWURLJEYSA-L
• XLogP: 8.42
• TPSA: 91.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.52
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate?

The IUPAC name of nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate (CID 21456861) is nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate.

What is the SMILES notation for nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate?

The canonical SMILES for nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate is CCC1=C(C)/C2=C/C3=N/C(=C(/c4ccccc4)c4[n-]c(c(CC)c4C)/C(=C\[O-])C4=N/C(=C(/C=C/C=O)C1=N2)C(CC)=C4C)C(C)=C3CC.[Ni+2].

What is the InChIKey of nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate?

The InChIKey is UWCWKOZSCFMHQI-JWURLJEYSA-L. The full InChI is InChI=1S/C42H44N4O2.Ni/c1-9-28-24(6)38-36(27-17-14-13-15-18-27)39-26(8)31(12-4)42(46-39)33(22-48)37-25(7)30(11-3)41(45-37)32(19-16-20-47)40-29(10-2)23(5)34(43-40)21-35(28)44-38;/h13-22H,9-12H2,1-8H3,(H2,43,44,45,46,47,48);/q;+2/p-2/b34-21-,35-21-,37-33-,38-36-,39-36-,40-32-,41-32-,42-33-;.

What are the key properties of nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate?

nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate has a molecular weight of 693.52 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);(E)-[2,7,13,18-tetraethyl-3,8,12,17-tetramethyl-20-[(E)-3-oxoprop-1-enyl]-10-phenylporphyrin-22-id-5-ylidene]methanolate is sourced from PubChem (CID 21456861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).