octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc

C168H194N22Zn2 — CID 139063990

About octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc

octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc (PubChem CID 139063990) has the molecular formula C168H194N22Zn2 and a molecular weight of 2652.33 g/mol. Its IUPAC name is octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc.

Molecular Properties

• Compound Name: octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc
• PubChem CID: 139063990
• Molecular Formula: C168H194N22Zn2
• Molecular Weight: 2652.33 g/mol
• Exact Mass: 2647.44
• IUPAC Name: octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc
• SMILES: CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[C+](c3c[nH]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+](c3c[nH]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.[Zn].[Zn].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C64H73N7.4C6H6.8C2H3N.2Zn/c2*1-59(2,3)40-27-37(28-41(33-40)60(4,5)6)55-46-19-21-48(66-46)56(38-29-42(61(7,8)9)34-43(30-38)62(10,11)12)50-23-25-52(68-50)58(54-36-65-71-70-54)53-26-24-51(69-53)57(49-22-20-47(55)67-49)39-31-44(63(13,14)15)35-45(32-39)64(16,17)18;4*1-2-4-6-5-3-1;8*1-2-3;;/h2*19-36H,1-18H3,(H,65,70,71);4*1-6H;8*1H3
• InChIKey: RRVRTHRMIIFLCN-UHFFFAOYSA-N
• XLogP: 38.60
• TPSA: 386.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2652.33
LogP ≤ 5	38.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc (CID 139063990) is octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc.

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

The canonical SMILES for octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)[C+](c3c[nH]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+](c3c[nH]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.[Zn].[Zn].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.

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

The InChIKey is RRVRTHRMIIFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H73N7.4C6H6.8C2H3N.2Zn/c2*1-59(2,3)40-27-37(28-41(33-40)60(4,5)6)55-46-19-21-48(66-46)56(38-29-42(61(7,8)9)34-43(30-38)62(10,11)12)50-23-25-52(68-50)58(54-36-65-71-70-54)53-26-24-51(69-53)57(49-22-20-47(55)67-49)39-31-44(63(13,14)15)35-45(32-39)64(16,17)18;4*1-2-4-6-5-3-1;8*1-2-3;;/h2*19-36H,1-18H3,(H,65,70,71);4*1-6H;8*1H3;;.

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

octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc has a molecular weight of 2652.33 g/mol, XLogP of 38.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for octakis(acetonitrile);benzene;bis(5,10,15-tris(3,5-ditert-butylphenyl)-20-(1H-triazol-4-yl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zinc is sourced from PubChem (CID 139063990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).