5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

C70H91N4O3P — CID 135407807

About 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin

5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (PubChem CID 135407807) has the molecular formula C70H91N4O3P and a molecular weight of 1067.50 g/mol. Its IUPAC name is 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
• PubChem CID: 135407807
• Molecular Formula: C70H91N4O3P
• Molecular Weight: 1067.50 g/mol
• Exact Mass: 1066.68
• IUPAC Name: 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
• SMILES: CCCCOP(=O)(OCCCC)c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C70H91N4O3P/c1-21-23-33-76-78(75,77-34-24-22-2)64-59-31-29-57(73-59)62(45-37-49(67(9,10)11)42-50(38-45)68(12,13)14)55-27-25-53(71-55)61(44-35-47(65(3,4)5)41-48(36-44)66(6,7)8)54-26-28-56(72-54)63(58-30-32-60(64)74-58)46-39-51(69(15,16)17)43-52(40-46)70(18,19)20/h25-32,35-43,71,74H,21-24,33-34H2,1-20H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59+,64-60+
• InChIKey: JLINKTGVDVQWAA-SYSFONTOSA-N
• XLogP: 19.89
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.50
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin (CID 135407807) is 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is CCCCOP(=O)(OCCCC)c1c2nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?

The InChIKey is JLINKTGVDVQWAA-SYSFONTOSA-N. The full InChI is InChI=1S/C70H91N4O3P/c1-21-23-33-76-78(75,77-34-24-22-2)64-59-31-29-57(73-59)62(45-37-49(67(9,10)11)42-50(38-45)68(12,13)14)55-27-25-53(71-55)61(44-35-47(65(3,4)5)41-48(36-44)66(6,7)8)54-26-28-56(72-54)63(58-30-32-60(64)74-58)46-39-51(69(15,16)17)43-52(40-46)70(18,19)20/h25-32,35-43,71,74H,21-24,33-34H2,1-20H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59+,64-60+.

What are the key properties of 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin?

5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin has a molecular weight of 1067.50 g/mol, XLogP of 19.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibutoxyphosphoryl-10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135407807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).