(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

C57H42F16N4O13 — CID 134238167

IUPAC(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
SMILESCCC(O)COc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC(O)CO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC(O)CO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCC(O)CO)c(F)c5F)c5ccc2[nH]5)C=C4)[C@@H](O)[C@@H]3O)c(F)c1F
InChIInChI=1S/C57H42F16N4O13/c1-2-16(81)12-87-54-46(70)38(62)32(39(63)47(54)71)28-24-7-5-22(75-24)26(30-34(58)42(66)55(43(67)35(30)59)88-13-17(82)9-78)20-3-4-21(74-20)27(31-36(60)44(68)56(45(69)37(31)61)89-14-18(83)10-79)23-6-8-25(76-23)29(51-53(86)52(85)50(28)77-51)33-40(64)48(72)57(49(73)41(33)65)90-15-19(84)11-80/h3-8,16-19,52-53,75-76,78-86H,2,9-15H2,1H3/b26-20+,26-22+,27-21+,27-23+,28-24-,29-25-,50-28+,51-29+/t16?,17?,18?,19?,52-,53-/m1/s1
InChIKeyRRKUALZQOWBJKW-WFEMNLBZSA-N
MW1294.95 g/mol
LogP8.49
Rot. Bonds20

About (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

(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 (PubChem CID 134238167) has the molecular formula C57H42F16N4O13 and a molecular weight of 1294.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134238167
Molecular FormulaC57H42F16N4O13
Molecular Weight1294.95 g/mol
Exact Mass1294.25
IUPAC Name(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
SMILESCCC(O)COc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC(O)CO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC(O)CO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCC(O)CO)c(F)c5F)c5ccc2[nH]5)C=C4)[C@@H](O)[C@@H]3O)c(F)c1F
InChIInChI=1S/C57H42F16N4O13/c1-2-16(81)12-87-54-46(70)38(62)32(39(63)47(54)71)28-24-7-5-22(75-24)26(30-34(58)42(66)55(43(67)35(30)59)88-13-17(82)9-78)20-3-4-21(74-20)27(31-36(60)44(68)56(45(69)37(31)61)89-14-18(83)10-79)23-6-8-25(76-23)29(51-53(86)52(85)50(28)77-51)33-40(64)48(72)57(49(73)41(33)65)90-15-19(84)11-80/h3-8,16-19,52-53,75-76,78-86H,2,9-15H2,1H3/b26-20+,26-22+,27-21+,27-23+,28-24-,29-25-,50-28+,51-29+/t16?,17?,18?,19?,52-,53-/m1/s1
InChIKeyRRKUALZQOWBJKW-WFEMNLBZSA-N
XLogP8.49
TPSA276.35 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001294.95
LogP ≤ 58.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745176
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
(19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol
CID 71600330
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
(19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene
CID 135421432
5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
CID 136746061
zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol
CID 57382446
2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(O)COc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCC(O)CO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCC(O)CO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCC(O)CO)c(F)c5F)c5ccc2[nH]5)C=C4)[C@@H](O)[C@@H]3O)c(F)c1F.
What is the InChIKey of (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?
The InChIKey is RRKUALZQOWBJKW-WFEMNLBZSA-N. The full InChI is InChI=1S/C57H42F16N4O13/c1-2-16(81)12-87-54-46(70)38(62)32(39(63)47(54)71)28-24-7-5-22(75-24)26(30-34(58)42(66)55(43(67)35(30)59)88-13-17(82)9-78)20-3-4-21(74-20)27(31-36(60)44(68)56(45(69)37(31)61)89-14-18(83)10-79)23-6-8-25(76-23)29(51-53(86)52(85)50(28)77-51)33-40(64)48(72)57(49(73)41(33)65)90-15-19(84)11-80/h3-8,16-19,52-53,75-76,78-86H,2,9-15H2,1H3/b26-20+,26-22+,27-21+,27-23+,28-24-,29-25-,50-28+,51-29+/t16?,17?,18?,19?,52-,53-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1294.95 g/mol, XLogP of 8.49, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134238167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).