5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin

C48H37N5O6 — CID 135480454

About 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin (PubChem CID 135480454) has the molecular formula C48H37N5O6 and a molecular weight of 779.85 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
• PubChem CID: 135480454
• Molecular Formula: C48H37N5O6
• Molecular Weight: 779.85 g/mol
• Exact Mass: 779.27
• IUPAC Name: 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
• SMILES: COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4[N+](=O)[O-])C=C3)c1
• InChI: InChI=1S/C48H37N5O6/c1-56-32-13-5-9-28(23-32)44-36-17-18-37(49-36)45(29-10-6-14-33(24-29)57-2)39-21-22-41(51-39)47(31-12-8-16-35(26-31)59-4)48-43(53(54)55)27-42(52-48)46(40-20-19-38(44)50-40)30-11-7-15-34(25-30)58-3/h5-27,50-51H,1-4H3/b44-36-,44-38-,45-37-,45-39-,46-40-,46-42-,47-41-,48-47-
• InChIKey: ULIATOPLCQLCDK-ZDMNOSTMSA-N
• XLogP: 10.96
• TPSA: 137.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.85
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin (CID 135480454) is 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin is COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4[N+](=O)[O-])C=C3)c1.

What is the InChIKey of 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin?

The InChIKey is ULIATOPLCQLCDK-ZDMNOSTMSA-N. The full InChI is InChI=1S/C48H37N5O6/c1-56-32-13-5-9-28(23-32)44-36-17-18-37(49-36)45(29-10-6-14-33(24-29)57-2)39-21-22-41(51-39)47(31-12-8-16-35(26-31)59-4)48-43(53(54)55)27-42(52-48)46(40-20-19-38(44)50-40)30-11-7-15-34(25-30)58-3/h5-27,50-51H,1-4H3/b44-36-,44-38-,45-37-,45-39-,46-40-,46-42-,47-41-,48-47-.

What are the key properties of 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin has a molecular weight of 779.85 g/mol, XLogP of 10.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin is sourced from PubChem (CID 135480454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).