5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin

C84H58F4N12 — CID 142756942

About 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin (PubChem CID 142756942) has the molecular formula C84H58F4N12 and a molecular weight of 1311.46 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
• PubChem CID: 142756942
• Molecular Formula: C84H58F4N12
• Molecular Weight: 1311.46 g/mol
• Exact Mass: 1310.48
• IUPAC Name: 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
• SMILES: Cc1ccc(-n2cc(-c3c4nc(c(-c5cn(-c6ccc(C)cc6)nc5-c5ccc(F)cc5)c5ccc([nH]5)c(-c5cn(-c6ccc(C)cc6)nc5-c5ccc(F)cc5)c5nc(c(-c6cn(-c7ccc(C)cc7)nc6-c6ccc(F)cc6)c6ccc3[nH]6)C=C5)C=C4)c(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C84H58F4N12/c1-49-5-29-61(30-6-49)97-45-65(81(93-97)53-13-21-57(85)22-14-53)77-69-37-39-71(89-69)78(66-46-98(62-31-7-50(2)8-32-62)94-82(66)54-15-23-58(86)24-16-54)73-41-43-75(91-73)80(68-48-100(64-35-11-52(4)12-36-64)96-84(68)56-19-27-60(88)28-20-56)76-44-42-74(92-76)79(72-40-38-70(77)90-72)67-47-99(63-33-9-51(3)10-34-63)95-83(67)55-17-25-59(87)26-18-55/h5-48,89,92H,1-4H3/b77-69-,77-70-,78-71-,78-73-,79-72-,79-74-,80-75-,80-76-
• InChIKey: NPQSQXJNYHBRFI-YYORVEAWSA-N
• XLogP: 20.52
• TPSA: 128.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.46
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin (CID 142756942) is 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin is Cc1ccc(-n2cc(-c3c4nc(c(-c5cn(-c6ccc(C)cc6)nc5-c5ccc(F)cc5)c5ccc([nH]5)c(-c5cn(-c6ccc(C)cc6)nc5-c5ccc(F)cc5)c5nc(c(-c6cn(-c7ccc(C)cc7)nc6-c6ccc(F)cc6)c6ccc3[nH]6)C=C5)C=C4)c(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?

The InChIKey is NPQSQXJNYHBRFI-YYORVEAWSA-N. The full InChI is InChI=1S/C84H58F4N12/c1-49-5-29-61(30-6-49)97-45-65(81(93-97)53-13-21-57(85)22-14-53)77-69-37-39-71(89-69)78(66-46-98(62-31-7-50(2)8-32-62)94-82(66)54-15-23-58(86)24-16-54)73-41-43-75(91-73)80(68-48-100(64-35-11-52(4)12-36-64)96-84(68)56-19-27-60(88)28-20-56)76-44-42-74(92-76)79(72-40-38-70(77)90-72)67-47-99(63-33-9-51(3)10-34-63)95-83(67)55-17-25-59(87)26-18-55/h5-48,89,92H,1-4H3/b77-69-,77-70-,78-71-,78-73-,79-72-,79-74-,80-75-,80-76-.

What are the key properties of 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?

5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin has a molecular weight of 1311.46 g/mol, XLogP of 20.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 142756942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).