zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one

C68H76N4OZn — CID 11643747

About zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one

zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 11643747) has the molecular formula C68H76N4OZn and a molecular weight of 1030.77 g/mol. Its IUPAC name is zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 11643747
• Molecular Formula: C68H76N4OZn
• Molecular Weight: 1030.77 g/mol
• Exact Mass: 1028.53
• IUPAC Name: zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)c1cc(/C2=C3\C=CC(=N3)C(=C3C=CC(=O)C=C3)c3ccc([n-]3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.[Zn+2]
• InChI: InChI=1S/C68H77N4O.Zn/c1-63(2,3)44-31-41(32-45(37-44)64(4,5)6)60-53-25-23-51(69-53)59(40-19-21-50(73)22-20-40)52-24-26-54(70-52)61(42-33-46(65(7,8)9)38-47(34-42)66(10,11)12)56-28-30-58(72-56)62(57-29-27-55(60)71-57)43-35-48(67(13,14)15)39-49(36-43)68(16,17)18;/h19-39H,1-18H3,(H2-,69,70,71,72,73);/q-1;+2/p-1/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-
• InChIKey: XLOQRVLXCQAWPP-FBIDIKIQSA-M
• XLogP: 14.44
• TPSA: 73.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.77
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one (CID 11643747) is zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)C(=C3C=CC(=O)C=C3)c3ccc([n-]3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.[Zn+2].

What is the InChIKey of zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is XLOQRVLXCQAWPP-FBIDIKIQSA-M. The full InChI is InChI=1S/C68H77N4O.Zn/c1-63(2,3)44-31-41(32-45(37-44)64(4,5)6)60-53-25-23-51(69-53)59(40-19-21-50(73)22-20-40)52-24-26-54(70-52)61(42-33-46(65(7,8)9)38-47(34-42)66(10,11)12)56-28-30-58(72-56)62(57-29-27-55(60)71-57)43-35-48(67(13,14)15)39-49(36-43)68(16,17)18;/h19-39H,1-18H3,(H2-,69,70,71,72,73);/q-1;+2/p-1/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-;.

What are the key properties of zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one?

zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 1030.77 g/mol, XLogP of 14.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 4-[(1Z,10Z,14Z)-10,15,20-tris(3,5-ditert-butylphenyl)-23H-porphyrin-22,24-diid-5-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11643747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).