methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)

C56H60N4NiO4 — CID 11650908

About methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)

methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+) (PubChem CID 11650908) has the molecular formula C56H60N4NiO4 and a molecular weight of 911.81 g/mol. Its IUPAC name is methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+).

Molecular Properties

• Compound Name: methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)
• PubChem CID: 11650908
• Molecular Formula: C56H60N4NiO4
• Molecular Weight: 911.81 g/mol
• Exact Mass: 910.40
• IUPAC Name: methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)
• SMILES: COC(=O)/C=C/c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)c(/C=C/C(=O)OC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
• InChI: InChI=1S/C56H61N4O4.Ni/c1-53(2,3)35-27-33(28-36(31-35)54(4,5)6)51-45-21-17-41(57-45)39(15-25-49(61)63-13)43-19-23-47(59-43)52(34-29-37(55(7,8)9)32-38(30-34)56(10,11)12)48-24-20-44(60-48)40(16-26-50(62)64-14)42-18-22-46(51)58-42;/h15-32H,1-14H3,(H-,57,58,59,60,61,62);/q-1;+2/p-1/b41-39-,42-40-,43-39-,44-40-,51-45-,51-46-,52-47-,52-48-
• InChIKey: DTAPIFDIBVEWEY-MISNULRESA-M
• XLogP: 12.81
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.81
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)?

The IUPAC name of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+) (CID 11650908) is methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+).

What is the SMILES notation for methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)?

The canonical SMILES for methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+) is COC(=O)/C=C/c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)c(/C=C/C(=O)OC)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2].

What is the InChIKey of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)?

The InChIKey is DTAPIFDIBVEWEY-MISNULRESA-M. The full InChI is InChI=1S/C56H61N4O4.Ni/c1-53(2,3)35-27-33(28-36(31-35)54(4,5)6)51-45-21-17-41(57-45)39(15-25-49(61)63-13)43-19-23-47(59-43)52(34-29-37(55(7,8)9)32-38(30-34)56(10,11)12)48-24-20-44(60-48)40(16-26-50(62)64-14)42-18-22-46(51)58-42;/h15-32H,1-14H3,(H-,57,58,59,60,61,62);/q-1;+2/p-1/b41-39-,42-40-,43-39-,44-40-,51-45-,51-46-,52-47-,52-48-;.

What are the key properties of methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+)?

methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+) has a molecular weight of 911.81 g/mol, XLogP of 12.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]porphyrin-22,24-diid-5-yl]prop-2-enoate;nickel(2+) is sourced from PubChem (CID 11650908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).