bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C96H66N6Zn — CID 139066839

About bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139066839) has the molecular formula C96H66N6Zn and a molecular weight of 1369.02 g/mol. Its IUPAC name is bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

• Compound Name: bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• PubChem CID: 139066839
• Molecular Formula: C96H66N6Zn
• Molecular Weight: 1369.02 g/mol
• Exact Mass: 1366.46
• IUPAC Name: bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
• SMILES: CC#N.CC#N.[Zn].c1ccc(-c2c3[n-]c(c2-c2ccccc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+]3c2ccccc2)cc1
• InChI: InChI=1S/C92H60N4.2C2H3N.Zn/c1-13-37-61(38-14-1)73-74(62-39-15-2-16-40-62)86-82(70-55-31-10-32-56-70)88-77(65-45-21-5-22-46-65)78(66-47-23-6-24-48-66)90(95-88)84(72-59-35-12-36-60-72)92-80(68-51-27-8-28-52-68)79(67-49-25-7-26-50-67)91(96-92)83(71-57-33-11-34-58-71)89-76(64-43-19-4-20-44-64)75(63-41-17-3-18-42-63)87(94-89)81(85(73)93-86)69-53-29-9-30-54-69;2*1-2-3;/h1-60H;2*1H3
• InChIKey: JRDDTXOJJVHUCT-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 103.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.02
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The IUPAC name of bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139066839) is bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

What is the SMILES notation for bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The canonical SMILES for bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is CC#N.CC#N.[Zn].c1ccc(-c2c3[n-]c(c2-c2ccccc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+](c2ccccc2)c2[n-]c(c(-c4ccccc4)c2-c2ccccc2)[C+]3c2ccccc2)cc1.

What is the InChIKey of bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

The InChIKey is JRDDTXOJJVHUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H60N4.2C2H3N.Zn/c1-13-37-61(38-14-1)73-74(62-39-15-2-16-40-62)86-82(70-55-31-10-32-56-70)88-77(65-45-21-5-22-46-65)78(66-47-23-6-24-48-66)90(95-88)84(72-59-35-12-36-60-72)92-80(68-51-27-8-28-52-68)79(67-49-25-7-26-50-67)91(96-92)83(71-57-33-11-34-58-71)89-76(64-43-19-4-20-44-64)75(63-41-17-3-18-42-63)87(94-89)81(85(73)93-86)69-53-29-9-30-54-69;2*1-2-3;/h1-60H;2*1H3;.

What are the key properties of bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?

bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 1369.02 g/mol, XLogP of 22.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139066839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).