5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin

C92H58N8O8 — CID 101220764

About 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin (PubChem CID 101220764) has the molecular formula C92H58N8O8 and a molecular weight of 1403.52 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin
• PubChem CID: 101220764
• Molecular Formula: C92H58N8O8
• Molecular Weight: 1403.52 g/mol
• Exact Mass: 1402.44
• IUPAC Name: 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin
• SMILES: O=[N+]([O-])c1ccc(/C2=C3/N=C(C(c4ccccc4)=C3c3ccccc3)/C(c3ccc([N+](=O)[O-])cc3)=c3\[nH]/c(c(-c4ccccc4)c3-c3ccccc3)=C(/c3ccc([N+](=O)[O-])cc3)C3=N/C(=C(/c4ccc([N+](=O)[O-])cc4)c4[nH]c2c(-c2ccccc2)c4-c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1
• InChI: InChI=1S/C92H58N8O8/c101-97(102)69-49-41-65(42-50-69)81-85-73(57-25-9-1-10-26-57)74(58-27-11-2-12-28-58)86(93-85)82(66-43-51-70(52-44-66)98(103)104)88-77(61-33-17-5-18-34-61)78(62-35-19-6-20-36-62)90(95-88)84(68-47-55-72(56-48-68)100(107)108)92-80(64-39-23-8-24-40-64)79(63-37-21-7-22-38-63)91(96-92)83(67-45-53-71(54-46-67)99(105)106)89-76(60-31-15-4-16-32-60)75(87(81)94-89)59-29-13-3-14-30-59/h1-56,93,96H/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-
• InChIKey: KGHXBZRXUXFIOF-WREIYQDSSA-N
• XLogP: 20.41
• TPSA: 228.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1403.52
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin (CID 101220764) is 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin is O=[N+]([O-])c1ccc(/C2=C3/N=C(C(c4ccccc4)=C3c3ccccc3)/C(c3ccc([N+](=O)[O-])cc3)=c3\[nH]/c(c(-c4ccccc4)c3-c3ccccc3)=C(/c3ccc([N+](=O)[O-])cc3)C3=N/C(=C(/c4ccc([N+](=O)[O-])cc4)c4[nH]c2c(-c2ccccc2)c4-c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1.

What is the InChIKey of 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin?

The InChIKey is KGHXBZRXUXFIOF-WREIYQDSSA-N. The full InChI is InChI=1S/C92H58N8O8/c101-97(102)69-49-41-65(42-50-69)81-85-73(57-25-9-1-10-26-57)74(58-27-11-2-12-28-58)86(93-85)82(66-43-51-70(52-44-66)98(103)104)88-77(61-33-17-5-18-34-61)78(62-35-19-6-20-36-62)90(95-88)84(68-47-55-72(56-48-68)100(107)108)92-80(64-39-23-8-24-40-64)79(63-37-21-7-22-38-63)91(96-92)83(67-45-53-71(54-46-67)99(105)106)89-76(60-31-15-4-16-32-60)75(87(81)94-89)59-29-13-3-14-30-59/h1-56,93,96H/b85-81-,86-82-,87-81-,88-82-,89-83-,90-84-,91-83-,92-84-.

What are the key properties of 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin?

5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin has a molecular weight of 1403.52 g/mol, XLogP of 20.41, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(4-nitrophenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 101220764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).