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

C51H40F4N4O6 — CID 137229930

IUPAC3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-[3-(1-hydroxypropoxy)-2-methylpropoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESCCC(O)OCC(C)COc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C51H40F4N4O6/c1-3-41(63)64-24-26(2)25-65-51-49(54)47(52)46(48(53)50(51)55)45-39-19-17-37(58-39)43(28-8-5-11-31(61)22-28)35-15-13-33(56-35)42(27-7-4-10-30(60)21-27)34-14-16-36(57-34)44(38-18-20-40(45)59-38)29-9-6-12-32(62)23-29/h4-23,26,41,56,59-63H,3,24-25H2,1-2H3/b42-33-,42-34-,43-35-,43-37-,44-36-,44-38-,45-39+,45-40+
InChIKeyYMPTWTNSTFQIAL-BWDAPIQXSA-N
MW880.90 g/mol
LogP11.76
Rot. Bonds11

About 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

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 (PubChem CID 137229930) has the molecular formula C51H40F4N4O6 and a molecular weight of 880.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-[3-(1-hydroxypropoxy)-2-methylpropoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID137229930
Molecular FormulaC51H40F4N4O6
Molecular Weight880.90 g/mol
Exact Mass880.29
IUPAC Name3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-[3-(1-hydroxypropoxy)-2-methylpropoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESCCC(O)OCC(C)COc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C51H40F4N4O6/c1-3-41(63)64-24-26(2)25-65-51-49(54)47(52)46(48(53)50(51)55)45-39-19-17-37(58-39)43(28-8-5-11-31(61)22-28)35-15-13-33(56-35)42(27-7-4-10-30(60)21-27)34-14-16-36(57-34)44(38-18-20-40(45)59-38)29-9-6-12-32(62)23-29/h4-23,26,41,56,59-63H,3,24-25H2,1-2H3/b42-33-,42-34-,43-35-,43-37-,44-36-,44-38-,45-39+,45-40+
InChIKeyYMPTWTNSTFQIAL-BWDAPIQXSA-N
XLogP11.76
TPSA156.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.90
LogP ≤ 511.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745174
(2R,3R)-5,10,15-tris[4-(2,3-dihydroxypropoxy)-2,3,5,6-tetrafluorophenyl]-20-[2,3,5,6-tetrafluoro-4-(2-hydroxybutoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 134238167
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
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745176
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
CID 132535798
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
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-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-[3-(1-hydroxypropoxy)-2-methylpropoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)OCC(C)COc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is YMPTWTNSTFQIAL-BWDAPIQXSA-N. The full InChI is InChI=1S/C51H40F4N4O6/c1-3-41(63)64-24-26(2)25-65-51-49(54)47(52)46(48(53)50(51)55)45-39-19-17-37(58-39)43(28-8-5-11-31(61)22-28)35-15-13-33(56-35)42(27-7-4-10-30(60)21-27)34-14-16-36(57-34)44(38-18-20-40(45)59-38)29-9-6-12-32(62)23-29/h4-23,26,41,56,59-63H,3,24-25H2,1-2H3/b42-33-,42-34-,43-35-,43-37-,44-36-,44-38-,45-39+,45-40+.
What are the key properties of 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?
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 has a molecular weight of 880.90 g/mol, XLogP of 11.76, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137229930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).