5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium

C52H48N4O8+4 — CID 139073799

About 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium

5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium (PubChem CID 139073799) has the molecular formula C52H48N4O8+4 and a molecular weight of 856.98 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium
• PubChem CID: 139073799
• Molecular Formula: C52H48N4O8+4
• Molecular Weight: 856.98 g/mol
• Exact Mass: 856.35
• IUPAC Name: 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium
• SMILES: COc1cccc(OC)c1[C+]1c2ccc([nH]2)[C+](c2c(OC)cccc2OC)c2ccc([nH]2)[C+](c2c(OC)cccc2OC)c2ccc([nH]2)[C+](c2c(OC)cccc2OC)c2ccc1[nH]2
• InChI: InChI=1S/C52H48N4O8/c1-57-37-13-9-14-38(58-2)49(37)45-29-21-23-31(53-29)46(50-39(59-3)15-10-16-40(50)60-4)33-25-27-35(55-33)48(52-43(63-7)19-12-20-44(52)64-8)36-28-26-34(56-36)47(32-24-22-30(45)54-32)51-41(61-5)17-11-18-42(51)62-6/h9-28,53-56H,1-8H3/q+4
• InChIKey: ASBHSPQNPDAASW-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 137.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.98
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	4
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 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?

The IUPAC name of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium (CID 139073799) is 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium.

What is the SMILES notation for 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?

The canonical SMILES for 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium is COc1cccc(OC)c1[C+]1c2ccc([nH]2)[C+](c2c(OC)cccc2OC)c2ccc([nH]2)[C+](c2c(OC)cccc2OC)c2ccc([nH]2)[C+](c2c(OC)cccc2OC)c2ccc1[nH]2.

What is the InChIKey of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?

The InChIKey is ASBHSPQNPDAASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4O8/c1-57-37-13-9-14-38(58-2)49(37)45-29-21-23-31(53-29)46(50-39(59-3)15-10-16-40(50)60-4)33-25-27-35(55-33)48(52-43(63-7)19-12-20-44(52)64-8)36-28-26-34(56-36)47(32-24-22-30(45)54-32)51-41(61-5)17-11-18-42(51)62-6/h9-28,53-56H,1-8H3/q+4.

What are the key properties of 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?

5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium has a molecular weight of 856.98 g/mol, XLogP of 9.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(2,6-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium is sourced from PubChem (CID 139073799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).