5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin

C80H46Cl4F4N12 — CID 142756943

IUPAC5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
SMILESFc1ccc(-n2cc(-c3c4nc(c(-c5cn(-c6ccc(F)cc6)nc5-c5ccccc5Cl)c5ccc([nH]5)c(-c5cn(-c6ccc(F)cc6)nc5-c5ccccc5Cl)c5nc(c(-c6cn(-c7ccc(F)cc7)nc6-c6ccccc6Cl)c6ccc3[nH]6)C=C5)C=C4)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C80H46Cl4F4N12/c81-61-13-5-1-9-53(61)77-57(41-97(93-77)49-25-17-45(85)18-26-49)73-65-33-35-67(89-65)74(58-42-98(50-27-19-46(86)20-28-50)94-78(58)54-10-2-6-14-62(54)82)69-37-39-71(91-69)76(60-44-100(52-31-23-48(88)24-32-52)96-80(60)56-12-4-8-16-64(56)84)72-40-38-70(92-72)75(68-36-34-66(73)90-68)59-43-99(51-29-21-47(87)22-30-51)95-79(59)55-11-3-7-15-63(55)83/h1-44,89,92H/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-
InChIKeyXAJQGZNXGREWPK-HTTNFVRMSA-N
MW1393.14 g/mol
LogP21.90
Rot. Bonds12

About 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin (PubChem CID 142756943) has the molecular formula C80H46Cl4F4N12 and a molecular weight of 1393.14 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
PubChem CID142756943
Molecular FormulaC80H46Cl4F4N12
Molecular Weight1393.14 g/mol
Exact Mass1390.27
IUPAC Name5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
SMILESFc1ccc(-n2cc(-c3c4nc(c(-c5cn(-c6ccc(F)cc6)nc5-c5ccccc5Cl)c5ccc([nH]5)c(-c5cn(-c6ccc(F)cc6)nc5-c5ccccc5Cl)c5nc(c(-c6cn(-c7ccc(F)cc7)nc6-c6ccccc6Cl)c6ccc3[nH]6)C=C5)C=C4)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C80H46Cl4F4N12/c81-61-13-5-1-9-53(61)77-57(41-97(93-77)49-25-17-45(85)18-26-49)73-65-33-35-67(89-65)74(58-42-98(50-27-19-46(86)20-28-50)94-78(58)54-10-2-6-14-62(54)82)69-37-39-71(91-69)76(60-44-100(52-31-23-48(88)24-32-52)96-80(60)56-12-4-8-16-64(56)84)72-40-38-70(92-72)75(68-36-34-66(73)90-68)59-43-99(51-29-21-47(87)22-30-51)95-79(59)55-11-3-7-15-63(55)83/h1-44,89,92H/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-
InChIKeyXAJQGZNXGREWPK-HTTNFVRMSA-N
XLogP21.90
TPSA128.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.14
LogP ≤ 521.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 25223544
9,10,24,25-Tetrachloro-2,7,12,17,22,27-hexakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 139262099
5,10,15-Tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 135480344
5,15-Bis(2,6-dichlorophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 135504004
5,10,15,20-Tetrakis(2-chloro-6-fluorophenyl)-21,23-dihydroporphyrin
CID 135530179
5,10,15,20-Tetrakis[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
CID 142756942
2-[3-(2-Chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin
CID 157085033
4-chloro-2-(4-fluorophenyl)quinoline;2-(4-fluorophenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;5-(trifluoromethyl)-1H-pyrazole;4-[3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline
CID 157772624
2-(4-chlorophenyl)-1,5-dimethylindole;2-(2-chlorophenyl)-1-ethyl-5-methylindole;2-(3-chlorophenyl)-1-ethyl-5-methylindole;2-(4-chlorophenyl)-5-methylindazole;1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]indole;2-(4-fluorophenyl)-5-methyl-1H-indole
CID 158236932
21H,23H-Porphine, 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-
CID 137252558
10,15,20-Tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin
CID 10510239
10,15-Bis(2,3,4,5,6-pentafluorophenyl)-5,20-bis(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin
CID 10534171

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin (CID 142756943) is 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin is Fc1ccc(-n2cc(-c3c4nc(c(-c5cn(-c6ccc(F)cc6)nc5-c5ccccc5Cl)c5ccc([nH]5)c(-c5cn(-c6ccc(F)cc6)nc5-c5ccccc5Cl)c5nc(c(-c6cn(-c7ccc(F)cc7)nc6-c6ccccc6Cl)c6ccc3[nH]6)C=C5)C=C4)c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
The InChIKey is XAJQGZNXGREWPK-HTTNFVRMSA-N. The full InChI is InChI=1S/C80H46Cl4F4N12/c81-61-13-5-1-9-53(61)77-57(41-97(93-77)49-25-17-45(85)18-26-49)73-65-33-35-67(89-65)74(58-42-98(50-27-19-46(86)20-28-50)94-78(58)54-10-2-6-14-62(54)82)69-37-39-71(91-69)76(60-44-100(52-31-23-48(88)24-32-52)96-80(60)56-12-4-8-16-64(56)84)72-40-38-70(92-72)75(68-36-34-66(73)90-68)59-43-99(51-29-21-47(87)22-30-51)95-79(59)55-11-3-7-15-63(55)83/h1-44,89,92H/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-.
What are the key properties of 5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin has a molecular weight of 1393.14 g/mol, XLogP of 21.90, 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-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 142756943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).