bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc

C148H164Cl18N14Zn2 — CID 139038612

About bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc

bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc (PubChem CID 139038612) has the molecular formula C148H164Cl18N14Zn2 and a molecular weight of 2907.97 g/mol. Its IUPAC name is bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc.

Molecular Properties

• Compound Name: bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc
• PubChem CID: 139038612
• Molecular Formula: C148H164Cl18N14Zn2
• Molecular Weight: 2907.97 g/mol
• Exact Mass: 2894.62
• IUPAC Name: bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc
• SMILES: CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[C+](c3cn(Cc4ccccc4)nn3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[C+](c3cn(Cc4ccccc4)nn3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Zn].[Zn]
• InChI: InChI=1S/2C71H79N7.6CHCl3.2Zn/c2*1-66(2,3)47-32-44(33-48(38-47)67(4,5)6)62-53-24-26-55(72-53)63(45-34-49(68(7,8)9)39-50(35-45)69(10,11)12)57-28-30-59(74-57)65(61-42-78(77-76-61)41-43-22-20-19-21-23-43)60-31-29-58(75-60)64(56-27-25-54(62)73-56)46-36-51(70(13,14)15)40-52(37-46)71(16,17)18;6*2-1(3)4;;/h2*19-40,42H,41H2,1-18H3;6*1H
• InChIKey: BSGPYGQUGGRHJE-UHFFFAOYSA-N
• XLogP: 42.57
• TPSA: 174.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2907.97
LogP ≤ 5	42.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc?

The IUPAC name of bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc (CID 139038612) is bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc.

What is the SMILES notation for bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc?

The canonical SMILES for bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc is CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[C+](c3cn(Cc4ccccc4)nn3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[C+](c3cn(Cc4ccccc4)nn3)c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Zn].[Zn].

What is the InChIKey of bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc?

The InChIKey is BSGPYGQUGGRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C71H79N7.6CHCl3.2Zn/c2*1-66(2,3)47-32-44(33-48(38-47)67(4,5)6)62-53-24-26-55(72-53)63(45-34-49(68(7,8)9)39-50(35-45)69(10,11)12)57-28-30-59(74-57)65(61-42-78(77-76-61)41-43-22-20-19-21-23-43)60-31-29-58(75-60)64(56-27-25-54(62)73-56)46-36-51(70(13,14)15)40-52(37-46)71(16,17)18;6*2-1(3)4;;/h2*19-40,42H,41H2,1-18H3;6*1H;;.

What are the key properties of bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc?

bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc has a molecular weight of 2907.97 g/mol, XLogP of 42.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-(1-benzyltriazol-4-yl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);chloroform;zinc is sourced from PubChem (CID 139038612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).