5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin

C44H23Cl6N5O2 — CID 141330427

About 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin

5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin (PubChem CID 141330427) has the molecular formula C44H23Cl6N5O2 and a molecular weight of 866.42 g/mol. Its IUPAC name is 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin
• PubChem CID: 141330427
• Molecular Formula: C44H23Cl6N5O2
• Molecular Weight: 866.42 g/mol
• Exact Mass: 863.00
• IUPAC Name: 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin
• SMILES: O=[N+]([O-])c1ccc(-c2c3nc(c(-c4c(Cl)cccc4Cl)c4ccc([nH]4)c(-c4c(Cl)cccc4Cl)c4nc(c(-c5c(Cl)cccc5Cl)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C44H23Cl6N5O2/c45-24-4-1-5-25(46)39(24)42-32-16-14-30(51-32)38(22-10-12-23(13-11-22)55(56)57)31-15-17-33(52-31)43(40-26(47)6-2-7-27(40)48)35-19-21-37(54-35)44(36-20-18-34(42)53-36)41-28(49)8-3-9-29(41)50/h1-21,51,54H/b38-30-,38-31-,42-32+,42-34+,43-33+,43-35+,44-36+,44-37+
• InChIKey: SYKUTCKBZXMGGA-BEJVYYKOSA-N
• XLogP: 15.15
• TPSA: 100.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.42
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin (CID 141330427) is 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin is O=[N+]([O-])c1ccc(-c2c3nc(c(-c4c(Cl)cccc4Cl)c4ccc([nH]4)c(-c4c(Cl)cccc4Cl)c4nc(c(-c5c(Cl)cccc5Cl)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin?

The InChIKey is SYKUTCKBZXMGGA-BEJVYYKOSA-N. The full InChI is InChI=1S/C44H23Cl6N5O2/c45-24-4-1-5-25(46)39(24)42-32-16-14-30(51-32)38(22-10-12-23(13-11-22)55(56)57)31-15-17-33(52-31)43(40-26(47)6-2-7-27(40)48)35-19-21-37(54-35)44(36-20-18-34(42)53-36)41-28(49)8-3-9-29(41)50/h1-21,51,54H/b38-30-,38-31-,42-32+,42-34+,43-33+,43-35+,44-36+,44-37+.

What are the key properties of 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin?

5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin has a molecular weight of 866.42 g/mol, XLogP of 15.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 141330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).