zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C98H100N6O4Zn — CID 139261529

About zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261529) has the molecular formula C98H100N6O4Zn and a molecular weight of 1491.31 g/mol. Its IUPAC name is zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 139261529
• Molecular Formula: C98H100N6O4Zn
• Molecular Weight: 1491.31 g/mol
• Exact Mass: 1488.71
• IUPAC Name: zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C#Cc3ccc(-c4c5nc(c(-c6c(C)cc(C)cc6C)c6ccc([n-]6)c(-c6c(C)cc(C)cc6C)c6nc(c(-c7c(C)cc(C)cc7C)c7ccc4[n-]7)C=C6)C=C5)cc3)ccc21.[Zn+2]
• InChI: InChI=1S/C98H102N6O4.Zn/c1-16-18-20-22-24-26-46-103-83-44-32-68(54-73(83)97(12,13)85(103)56-71-94(105)72(95(71)106)57-86-98(14,15)74-55-70(96(107)108)35-45-84(74)104(86)47-27-25-23-21-19-17-2)29-28-67-30-33-69(34-31-67)90-75-36-38-77(99-75)91(87-61(6)48-58(3)49-62(87)7)79-40-42-81(101-79)93(89-65(10)52-60(5)53-66(89)11)82-43-41-80(102-82)92(78-39-37-76(90)100-78)88-63(8)50-59(4)51-64(88)9;/h30-45,48-57H,16-27,46-47H2,1-15H3,(H3,105,106,107,108);/q;+2/p-2/b85-56+,90-75-,90-76-,91-77+,91-79+,92-78+,92-80+,93-81+,93-82+
• InChIKey: CFJMTKZHCAYMLR-BGZQIEBKSA-L
• XLogP: 22.36
• TPSA: 137.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1491.31
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 139261529) is zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C#Cc3ccc(-c4c5nc(c(-c6c(C)cc(C)cc6C)c6ccc([n-]6)c(-c6c(C)cc(C)cc6C)c6nc(c(-c7c(C)cc(C)cc7C)c7ccc4[n-]7)C=C6)C=C5)cc3)ccc21.[Zn+2].

What is the InChIKey of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is CFJMTKZHCAYMLR-BGZQIEBKSA-L. The full InChI is InChI=1S/C98H102N6O4.Zn/c1-16-18-20-22-24-26-46-103-83-44-32-68(54-73(83)97(12,13)85(103)56-71-94(105)72(95(71)106)57-86-98(14,15)74-55-70(96(107)108)35-45-84(74)104(86)47-27-25-23-21-19-17-2)29-28-67-30-33-69(34-31-67)90-75-36-38-77(99-75)91(87-61(6)48-58(3)49-62(87)7)79-40-42-81(101-79)93(89-65(10)52-60(5)53-66(89)11)82-43-41-80(102-82)92(78-39-37-76(90)100-78)88-63(8)50-59(4)51-64(88)9;/h30-45,48-57H,16-27,46-47H2,1-15H3,(H3,105,106,107,108);/q;+2/p-2/b85-56+,90-75-,90-76-,91-77+,91-79+,92-78+,92-80+,93-81+,93-82+;.

What are the key properties of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?

zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 1491.31 g/mol, XLogP of 22.36, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).