5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin

C68H76IN5O2 — CID 10796376

About 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin

5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin (PubChem CID 10796376) has the molecular formula C68H76IN5O2 and a molecular weight of 1122.29 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
• PubChem CID: 10796376
• Molecular Formula: C68H76IN5O2
• Molecular Weight: 1122.29 g/mol
• Exact Mass: 1121.50
• IUPAC Name: 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc([N+](=O)[O-])c([nH]4)c(-c4ccc(I)cc4)c4nc2C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H76IN5O2/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74(75)76)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,71,73H,1-18H3/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-
• InChIKey: GTQZGQYGRWVBMT-YXSIRQQYSA-N
• XLogP: 19.62
• TPSA: 100.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.29
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin?

The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin (CID 10796376) is 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin.

What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin?

The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc([N+](=O)[O-])c([nH]4)c(-c4ccc(I)cc4)c4nc2C=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin?

The InChIKey is GTQZGQYGRWVBMT-YXSIRQQYSA-N. The full InChI is InChI=1S/C68H76IN5O2/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74(75)76)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,71,73H,1-18H3/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-.

What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin?

5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin has a molecular weight of 1122.29 g/mol, XLogP of 19.62, 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(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin is sourced from PubChem (CID 10796376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).