3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C51H28F16N4O4 — CID 137054094

IUPAC3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C51H28F16N4O4/c52-41-40(42(53)44(55)45(43(41)54)75-21-47(58,59)49(62,63)51(66,67)50(64,65)48(60,61)46(56)57)39-34-16-14-32(70-34)37(23-5-2-8-26(73)19-23)30-12-10-28(68-30)36(22-4-1-7-25(72)18-22)29-11-13-31(69-29)38(33-15-17-35(39)71-33)24-6-3-9-27(74)20-24/h1-20,46,68,71-74H,21H2/b36-28-,36-29-,37-30-,37-32-,38-31-,38-33-,39-34+,39-35+
InChIKeyUWRGJSYYAMRRLW-MAWGDJEVSA-N
MW1064.78 g/mol
LogP14.82
Rot. Bonds12

About 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 137054094) has the molecular formula C51H28F16N4O4 and a molecular weight of 1064.78 g/mol. Its IUPAC name is 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID137054094
Molecular FormulaC51H28F16N4O4
Molecular Weight1064.78 g/mol
Exact Mass1064.19
IUPAC Name3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C51H28F16N4O4/c52-41-40(42(53)44(55)45(43(41)54)75-21-47(58,59)49(62,63)51(66,67)50(64,65)48(60,61)46(56)57)39-34-16-14-32(70-34)37(23-5-2-8-26(73)19-23)30-12-10-28(68-30)36(22-4-1-7-25(72)18-22)29-11-13-31(69-29)38(33-15-17-35(39)71-33)24-6-3-9-27(74)20-24/h1-20,46,68,71-74H,21H2/b36-28-,36-29-,37-30-,37-32-,38-31-,38-33-,39-34+,39-35+
InChIKeyUWRGJSYYAMRRLW-MAWGDJEVSA-N
XLogP14.82
TPSA127.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.78
LogP ≤ 514.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol with MolForge

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Related Compounds

5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin
CID 136846800
3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-[3-(1-hydroxypropoxy)-2-methylpropoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
CID 137229930
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
CID 137181417
5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745174
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745176
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
CID 71260780

Frequently Asked Questions

What is the IUPAC name of 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 137054094) is 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is UWRGJSYYAMRRLW-MAWGDJEVSA-N. The full InChI is InChI=1S/C51H28F16N4O4/c52-41-40(42(53)44(55)45(43(41)54)75-21-47(58,59)49(62,63)51(66,67)50(64,65)48(60,61)46(56)57)39-34-16-14-32(70-34)37(23-5-2-8-26(73)19-23)30-12-10-28(68-30)36(22-4-1-7-25(72)18-22)29-11-13-31(69-29)38(33-15-17-35(39)71-33)24-6-3-9-27(74)20-24/h1-20,46,68,71-74H,21H2/b36-28-,36-29-,37-30-,37-32-,38-31-,38-33-,39-34+,39-35+.
What are the key properties of 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 1064.78 g/mol, XLogP of 14.82, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 137054094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).