nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C44H38N8Ni+6 — CID 135430479

About nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135430479) has the molecular formula C44H38N8Ni+6 and a molecular weight of 737.54 g/mol. Its IUPAC name is nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• PubChem CID: 135430479
• Molecular Formula: C44H38N8Ni+6
• Molecular Weight: 737.54 g/mol
• Exact Mass: 736.25
• IUPAC Name: nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Ni+2]
• InChI: InChI=1S/C44H37N8.Ni/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3,(H,45,46,47,48);/q+3;+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: VQMCABBOOJRRBA-DAJBKUBHSA-O
• XLogP: 6.62
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.54
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The IUPAC name of nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135430479) is nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

What is the SMILES notation for nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The canonical SMILES for nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Ni+2].

What is the InChIKey of nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

The InChIKey is VQMCABBOOJRRBA-DAJBKUBHSA-O. The full InChI is InChI=1S/C44H37N8.Ni/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3,(H,45,46,47,48);/q+3;+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.

What are the key properties of nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?

nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 737.54 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135430479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).