bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride

C72H94Cl2N8 — CID 135393967

About bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride

bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride (PubChem CID 135393967) has the molecular formula C72H94Cl2N8 and a molecular weight of 1142.51 g/mol. Its IUPAC name is bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride.

Molecular Properties

• Compound Name: bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride
• PubChem CID: 135393967
• Molecular Formula: C72H94Cl2N8
• Molecular Weight: 1142.51 g/mol
• Exact Mass: 1140.70
• IUPAC Name: bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride
• SMILES: CCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=c4/cc/c([nH]4)=C/C4=N/C(=C(/CC)C1=N2)C=C4)[N+]3(CC)CC.CCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=c4/cc/c([nH]4)=C/C4=N/C(=C(/CC)C1=N2)C=C4)[N+]3(CC)CC.[Cl-].[Cl-]
• InChI: InChI=1S/2C36H47N4.2ClH/c2*1-9-26-29(12-4)36-31(14-6)35-28(11-3)27(10-2)34(39-35)30(13-5)32-20-19-24(38-32)21-23-17-18-25(37-23)22-33(26)40(36,15-7)16-8;;/h2*17-22,37H,9-16H2,1-8H3;2*1H/q2*+1;;/p-2/b2*23-21-,24-21-,25-22-,32-30-,33-22-,34-30-,35-31-,36-31-
• InChIKey: TZBVPWQWWLWNNT-UGBWYABUSA-L
• XLogP: 9.40
• TPSA: 81.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.51
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride?

The IUPAC name of bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride (CID 135393967) is bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride.

What is the SMILES notation for bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride?

The canonical SMILES for bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride is CCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=c4/cc/c([nH]4)=C/C4=N/C(=C(/CC)C1=N2)C=C4)[N+]3(CC)CC.CCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=c4/cc/c([nH]4)=C/C4=N/C(=C(/CC)C1=N2)C=C4)[N+]3(CC)CC.[Cl-].[Cl-].

What is the InChIKey of bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride?

The InChIKey is TZBVPWQWWLWNNT-UGBWYABUSA-L. The full InChI is InChI=1S/2C36H47N4.2ClH/c2*1-9-26-29(12-4)36-31(14-6)35-28(11-3)27(10-2)34(39-35)30(13-5)32-20-19-24(38-32)21-23-17-18-25(37-23)22-33(26)40(36,15-7)16-8;;/h2*17-22,37H,9-16H2,1-8H3;2*1H/q2*+1;;/p-2/b2*23-21-,24-21-,25-22-,32-30-,33-22-,34-30-,35-31-,36-31-;;.

What are the key properties of bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride?

bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride has a molecular weight of 1142.51 g/mol, XLogP of 9.40, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(7,8,10,12,13,15,22,22-octaethyl-21H-porphyrin-22-ium) dichloride is sourced from PubChem (CID 135393967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).