4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol

C92H64N4O4+4 — CID 139160638

About 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol

4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol (PubChem CID 139160638) has the molecular formula C92H64N4O4+4 and a molecular weight of 1289.55 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol.

Molecular Properties

• Compound Name: 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol
• PubChem CID: 139160638
• Molecular Formula: C92H64N4O4+4
• Molecular Weight: 1289.55 g/mol
• Exact Mass: 1288.49
• IUPAC Name: 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol
• SMILES: Oc1ccc([C+]2c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[nH]c2c(-c2ccccc2)c3-c2ccccc2)cc1
• InChI: InChI=1S/C92H60N4O4/c97-69-49-41-65(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(98)52-44-66)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(100)56-48-68)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(99)54-46-67)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/p+4
• InChIKey: VVQJNWXMLRCNTC-UHFFFAOYSA-R
• XLogP: 21.55
• TPSA: 144.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.55
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol?

The IUPAC name of 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol (CID 139160638) is 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol.

What is the SMILES notation for 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol?

The canonical SMILES for 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol is Oc1ccc([C+]2c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[nH]c(c(-c4ccccc4)c3-c3ccccc3)[C+](c3ccc(O)cc3)c3[nH]c2c(-c2ccccc2)c3-c2ccccc2)cc1.

What is the InChIKey of 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol?

The InChIKey is VVQJNWXMLRCNTC-UHFFFAOYSA-R. The full InChI is InChI=1S/C92H60N4O4/c97-69-49-41-65(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(98)52-44-66)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(100)56-48-68)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(99)54-46-67)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/p+4.

What are the key properties of 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol?

4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol has a molecular weight of 1289.55 g/mol, XLogP of 21.55, 12 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris(4-hydroxyphenyl)-2,3,7,8,12,13,17,18-octakis-phenyl-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenol is sourced from PubChem (CID 139160638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).