2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol

C52H34F16N8O4 — CID 135897835

IUPAC2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol
SMILESOCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(NCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C52H34F16N8O4/c53-33-29(34(54)42(62)49(41(33)61)69-9-13-77)25-17-1-2-18(73-17)26(30-35(55)43(63)50(70-10-14-78)44(64)36(30)56)20-5-6-22(75-20)28(32-39(59)47(67)52(72-12-16-80)48(68)40(32)60)24-8-7-23(76-24)27(21-4-3-19(25)74-21)31-37(57)45(65)51(71-11-15-79)46(66)38(31)58/h1-8,69-73,76-80H,9-16H2/b25-17+,25-19+,26-18+,26-20+,27-21+,27-23+,28-22+,28-24+
InChIKeyNHMXDPFOOLCNBG-SCNOFKTBSA-N
MW1138.86 g/mol
LogP11.17
Rot. Bonds16

About 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol

2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol (PubChem CID 135897835) has the molecular formula C52H34F16N8O4 and a molecular weight of 1138.86 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol.

Molecular Properties

Compound Name2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol
PubChem CID135897835
Molecular FormulaC52H34F16N8O4
Molecular Weight1138.86 g/mol
Exact Mass1138.24
IUPAC Name2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol
SMILESOCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(NCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C52H34F16N8O4/c53-33-29(34(54)42(62)49(41(33)61)69-9-13-77)25-17-1-2-18(73-17)26(30-35(55)43(63)50(70-10-14-78)44(64)36(30)56)20-5-6-22(75-20)28(32-39(59)47(67)52(72-12-16-80)48(68)40(32)60)24-8-7-23(76-24)27(21-4-3-19(25)74-21)31-37(57)45(65)51(71-11-15-79)46(66)38(31)58/h1-8,69-73,76-80H,9-16H2/b25-17+,25-19+,26-18+,26-20+,27-21+,27-23+,28-22+,28-24+
InChIKeyNHMXDPFOOLCNBG-SCNOFKTBSA-N
XLogP11.17
TPSA186.40 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.86
LogP ≤ 511.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol?
The IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol (CID 135897835) is 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol.
What is the SMILES notation for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol?
The canonical SMILES for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol is OCCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(NCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol?
The InChIKey is NHMXDPFOOLCNBG-SCNOFKTBSA-N. The full InChI is InChI=1S/C52H34F16N8O4/c53-33-29(34(54)42(62)49(41(33)61)69-9-13-77)25-17-1-2-18(73-17)26(30-35(55)43(63)50(70-10-14-78)44(64)36(30)56)20-5-6-22(75-20)28(32-39(59)47(67)52(72-12-16-80)48(68)40(32)60)24-8-7-23(76-24)27(21-4-3-19(25)74-21)31-37(57)45(65)51(71-11-15-79)46(66)38(31)58/h1-8,69-73,76-80H,9-16H2/b25-17+,25-19+,26-18+,26-20+,27-21+,27-23+,28-22+,28-24+.
What are the key properties of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol?
2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol has a molecular weight of 1138.86 g/mol, XLogP of 11.17, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]ethanol is sourced from PubChem (CID 135897835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).