5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione

C76H91N5O4 — CID 177458544

About 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione (PubChem CID 177458544) has the molecular formula C76H91N5O4 and a molecular weight of 1138.59 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione
• PubChem CID: 177458544
• Molecular Formula: C76H91N5O4
• Molecular Weight: 1138.59 g/mol
• Exact Mass: 1137.71
• IUPAC Name: 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione
• 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)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C(=O)C4=O)C([N+](=O)[O-])=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H91N5O4/c1-69(2,3)46-29-42(30-47(37-46)70(4,5)6)60-54-25-26-56(77-54)62(44-33-50(73(13,14)15)39-51(34-44)74(16,17)18)65-67(82)68(83)66(80-65)63(45-35-52(75(19,20)21)40-53(36-45)76(22,23)24)57-28-27-55(78-57)61(64-59(81(84)85)41-58(60)79-64)43-31-48(71(7,8)9)38-49(32-43)72(10,11)12/h25-41,77-78H,1-24H3/b60-54-,60-58-,61-55-,62-56-,63-57-,64-61-,65-62-,66-63-
• InChIKey: GYWIRLFZFFIICU-JOXQSPTQSA-N
• XLogP: 20.20
• TPSA: 134.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.59
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione?

The IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione (CID 177458544) is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione.

What is the SMILES notation for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione?

The canonical SMILES for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione 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)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C(=O)C4=O)C([N+](=O)[O-])=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione?

The InChIKey is GYWIRLFZFFIICU-JOXQSPTQSA-N. The full InChI is InChI=1S/C76H91N5O4/c1-69(2,3)46-29-42(30-47(37-46)70(4,5)6)60-54-25-26-56(77-54)62(44-33-50(73(13,14)15)39-51(34-44)74(16,17)18)65-67(82)68(83)66(80-65)63(45-35-52(75(19,20)21)40-53(36-45)76(22,23)24)57-28-27-55(78-57)61(64-59(81(84)85)41-58(60)79-64)43-31-48(71(7,8)9)38-49(32-43)72(10,11)12/h25-41,77-78H,1-24H3/b60-54-,60-58-,61-55-,62-56-,63-57-,64-61-,65-62-,66-63-.

What are the key properties of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione?

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione has a molecular weight of 1138.59 g/mol, XLogP of 20.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione is sourced from PubChem (CID 177458544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).