[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate

C87H61N7O2 — CID 101439024

About [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate

[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate (PubChem CID 101439024) has the molecular formula C87H61N7O2 and a molecular weight of 1236.49 g/mol. Its IUPAC name is [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
• PubChem CID: 101439024
• Molecular Formula: C87H61N7O2
• Molecular Weight: 1236.49 g/mol
• Exact Mass: 1235.49
• IUPAC Name: [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
• SMILES: O=C(Oc1ccc(-c2c3nc(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1ccccc1
• InChI: InChI=1S/C87H61N7O2/c95-87(64-22-8-1-9-23-64)96-74-50-42-63(43-51-74)86-81-58-56-79(90-81)84(61-38-46-72(47-39-61)93(67-28-14-4-15-29-67)68-30-16-5-17-31-68)77-54-52-75(88-77)83(60-36-44-71(45-37-60)92(65-24-10-2-11-25-65)66-26-12-3-13-27-66)76-53-55-78(89-76)85(80-57-59-82(86)91-80)62-40-48-73(49-41-62)94(69-32-18-6-19-33-69)70-34-20-7-21-35-70/h1-59,88,91H/b83-75-,83-76-,84-77-,84-79-,85-78-,85-80-,86-81-,86-82-
• InChIKey: BYTSJXSWXWULBT-PPPXYBJRSA-N
• XLogP: 22.95
• TPSA: 93.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.49
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?

The IUPAC name of [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate (CID 101439024) is [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate.

What is the SMILES notation for [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?

The canonical SMILES for [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate is O=C(Oc1ccc(-c2c3nc(c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc([nH]4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4nc(c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1ccccc1.

What is the InChIKey of [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?

The InChIKey is BYTSJXSWXWULBT-PPPXYBJRSA-N. The full InChI is InChI=1S/C87H61N7O2/c95-87(64-22-8-1-9-23-64)96-74-50-42-63(43-51-74)86-81-58-56-79(90-81)84(61-38-46-72(47-39-61)93(67-28-14-4-15-29-67)68-30-16-5-17-31-68)77-54-52-75(88-77)83(60-36-44-71(45-37-60)92(65-24-10-2-11-25-65)66-26-12-3-13-27-66)76-53-55-78(89-76)85(80-57-59-82(86)91-80)62-40-48-73(49-41-62)94(69-32-18-6-19-33-69)70-34-20-7-21-35-70/h1-59,88,91H/b83-75-,83-76-,84-77-,84-79-,85-78-,85-80-,86-81-,86-82-.

What are the key properties of [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate?

[4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate has a molecular weight of 1236.49 g/mol, XLogP of 22.95, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[10,15,20-tris[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] benzoate is sourced from PubChem (CID 101439024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).