4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid

C93H46F16N4O2 — CID 102046394

IUPAC4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(/C2=C3/N=C(C(c4cc(F)cc(F)c4)=C3c3cc(F)cc(F)c3)/C(c3ccccc3)=c3\[nH]/c(c(-c4cc(F)cc(F)c4)c3-c3cc(F)cc(F)c3)=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)c4[nH]c2c(-c2cc(F)cc(F)c2)c4-c2cc(F)cc(F)c2)C(c2cc(F)cc(F)c2)=C3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C93H46F16N4O2/c94-57-20-49(21-58(95)36-57)73-75(51-24-61(98)38-62(99)25-51)87-82(45-12-6-2-7-13-45)89-77(53-28-65(102)40-66(103)29-53)79(55-32-69(106)42-70(107)33-55)91(112-89)84(47-16-18-48(19-17-47)93(114)115)92-80(56-34-71(108)43-72(109)35-56)78(54-30-67(104)41-68(105)31-54)90(113-92)83(46-14-8-3-9-15-46)88-76(52-26-63(100)39-64(101)27-52)74(50-22-59(96)37-60(97)23-50)86(111-88)81(85(73)110-87)44-10-4-1-5-11-44/h1-43,110,113H,(H,114,115)/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-
InChIKeyKNLOMFCHKDAMRU-RBRXXVNJSA-N
MW1555.38 g/mol
LogP22.70
Rot. Bonds13

About 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 102046394) has the molecular formula C93H46F16N4O2 and a molecular weight of 1555.38 g/mol. Its IUPAC name is 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID102046394
Molecular FormulaC93H46F16N4O2
Molecular Weight1555.38 g/mol
Exact Mass1554.34
IUPAC Name4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(/C2=C3/N=C(C(c4cc(F)cc(F)c4)=C3c3cc(F)cc(F)c3)/C(c3ccccc3)=c3\[nH]/c(c(-c4cc(F)cc(F)c4)c3-c3cc(F)cc(F)c3)=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)c4[nH]c2c(-c2cc(F)cc(F)c2)c4-c2cc(F)cc(F)c2)C(c2cc(F)cc(F)c2)=C3c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C93H46F16N4O2/c94-57-20-49(21-58(95)36-57)73-75(51-24-61(98)38-62(99)25-51)87-82(45-12-6-2-7-13-45)89-77(53-28-65(102)40-66(103)29-53)79(55-32-69(106)42-70(107)33-55)91(112-89)84(47-16-18-48(19-17-47)93(114)115)92-80(56-34-71(108)43-72(109)35-56)78(54-30-67(104)41-68(105)31-54)90(113-92)83(46-14-8-3-9-15-46)88-76(52-26-63(100)39-64(101)27-52)74(50-22-59(96)37-60(97)23-50)86(111-88)81(85(73)110-87)44-10-4-1-5-11-44/h1-43,110,113H,(H,114,115)/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-
InChIKeyKNLOMFCHKDAMRU-RBRXXVNJSA-N
XLogP22.70
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.38
LogP ≤ 522.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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Related Compounds

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potassium;hydride;4-phenylbenzoic acid
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4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1H-pyridin-3-yl]benzoic acid
CID 138105966
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
CID 67007559
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
4-phenylbenzoic acid;piperidine
CID 67667753
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CID 170555585

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 102046394) is 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(/C2=C3/N=C(C(c4cc(F)cc(F)c4)=C3c3cc(F)cc(F)c3)/C(c3ccccc3)=c3\[nH]/c(c(-c4cc(F)cc(F)c4)c3-c3cc(F)cc(F)c3)=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)c4[nH]c2c(-c2cc(F)cc(F)c2)c4-c2cc(F)cc(F)c2)C(c2cc(F)cc(F)c2)=C3c2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is KNLOMFCHKDAMRU-RBRXXVNJSA-N. The full InChI is InChI=1S/C93H46F16N4O2/c94-57-20-49(21-58(95)36-57)73-75(51-24-61(98)38-62(99)25-51)87-82(45-12-6-2-7-13-45)89-77(53-28-65(102)40-66(103)29-53)79(55-32-69(106)42-70(107)33-55)91(112-89)84(47-16-18-48(19-17-47)93(114)115)92-80(56-34-71(108)43-72(109)35-56)78(54-30-67(104)41-68(105)31-54)90(113-92)83(46-14-8-3-9-15-46)88-76(52-26-63(100)39-64(101)27-52)74(50-22-59(96)37-60(97)23-50)86(111-88)81(85(73)110-87)44-10-4-1-5-11-44/h1-43,110,113H,(H,114,115)/b85-81-,86-81-,87-82-,88-83-,89-82-,90-83-,91-84-,92-84-.
What are the key properties of 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1555.38 g/mol, XLogP of 22.70, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,7,8,12,13,17,18-octakis(3,5-difluorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 102046394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).