methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile

C60H42N10NiO2 — CID 139055626

About methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile

methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile (PubChem CID 139055626) has the molecular formula C60H42N10NiO2 and a molecular weight of 993.76 g/mol. Its IUPAC name is methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile.

Molecular Properties

• Compound Name: methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile
• PubChem CID: 139055626
• Molecular Formula: C60H42N10NiO2
• Molecular Weight: 993.76 g/mol
• Exact Mass: 992.28
• IUPAC Name: methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile
• SMILES: CO.CO.N#Cc1c2[n-]c(c1C#N)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1[n-]c(c(C#N)c1C#N)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Ni].c1ccncc1.c1ccncc1
• InChI: InChI=1S/C48H24N8.2C5H5N.2CH4O.Ni/c49-25-33-34(26-50)46-43(31-17-9-3-10-18-31)39-23-24-40(54-39)44(32-19-11-4-12-20-32)48-36(28-52)35(27-51)47(56-48)42(30-15-7-2-8-16-30)38-22-21-37(53-38)41(45(33)55-46)29-13-5-1-6-14-29;2*1-2-4-6-5-3-1;2*1-2;/h1-24H;2*1-5H;2*2H,1H3
• InChIKey: BZGFOEREFAKGQU-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 217.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.76
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile?

The IUPAC name of methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile (CID 139055626) is methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile.

What is the SMILES notation for methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile?

The canonical SMILES for methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile is CO.CO.N#Cc1c2[n-]c(c1C#N)[C+](c1ccccc1)c1ccc([n-]1)[C+](c1ccccc1)c1[n-]c(c(C#N)c1C#N)[C+](c1ccccc1)c1ccc([n-]1)[C+]2c1ccccc1.[Ni].c1ccncc1.c1ccncc1.

What is the InChIKey of methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile?

The InChIKey is BZGFOEREFAKGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N8.2C5H5N.2CH4O.Ni/c49-25-33-34(26-50)46-43(31-17-9-3-10-18-31)39-23-24-40(54-39)44(32-19-11-4-12-20-32)48-36(28-52)35(27-51)47(56-48)42(30-15-7-2-8-16-30)38-22-21-37(53-38)41(45(33)55-46)29-13-5-1-6-14-29;2*1-2-4-6-5-3-1;2*1-2;/h1-24H;2*1-5H;2*2H,1H3;.

What are the key properties of methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile?

methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile has a molecular weight of 993.76 g/mol, XLogP of 8.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;nickel;bis(pyridine);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide-2,3,12,13-tetracarbonitrile is sourced from PubChem (CID 139055626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).