3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol

C56H38F16N4O8 — CID 135897819

IUPAC3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol
SMILESOCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C56H38F16N4O8/c57-37-33(38(58)46(66)53(45(37)65)81-17-1-13-77)29-21-5-7-23(73-21)30(34-39(59)47(67)54(48(68)40(34)60)82-18-2-14-78)25-9-11-27(75-25)32(36-43(63)51(71)56(52(72)44(36)64)84-20-4-16-80)28-12-10-26(76-28)31(24-8-6-22(29)74-24)35-41(61)49(69)55(50(70)42(35)62)83-19-3-15-79/h5-12,73,76-80H,1-4,13-20H2/b29-21+,29-22+,30-23+,30-25+,31-24+,31-26+,32-27+,32-28+
InChIKeyINXLMZPQDJZBEN-QQZXBORTSA-N
MW1198.91 g/mol
LogP12.59
Rot. Bonds20

About 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol

3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol (PubChem CID 135897819) has the molecular formula C56H38F16N4O8 and a molecular weight of 1198.91 g/mol. Its IUPAC name is 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol
PubChem CID135897819
Molecular FormulaC56H38F16N4O8
Molecular Weight1198.91 g/mol
Exact Mass1198.24
IUPAC Name3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol
SMILESOCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C56H38F16N4O8/c57-37-33(38(58)46(66)53(45(37)65)81-17-1-13-77)29-21-5-7-23(73-21)30(34-39(59)47(67)54(48(68)40(34)60)82-18-2-14-78)25-9-11-27(75-25)32(36-43(63)51(71)56(52(72)44(36)64)84-20-4-16-80)28-12-10-26(76-28)31(24-8-6-22(29)74-24)35-41(61)49(69)55(50(70)42(35)62)83-19-3-15-79/h5-12,73,76-80H,1-4,13-20H2/b29-21+,29-22+,30-23+,30-25+,31-24+,31-26+,32-27+,32-28+
InChIKeyINXLMZPQDJZBEN-QQZXBORTSA-N
XLogP12.59
TPSA175.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.91
LogP ≤ 512.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol (CID 135897819) is 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol is OCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(OCCCO)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCO)c(F)c4F)c4nc(c(-c5c(F)c(F)c(OCCCO)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol?
The InChIKey is INXLMZPQDJZBEN-QQZXBORTSA-N. The full InChI is InChI=1S/C56H38F16N4O8/c57-37-33(38(58)46(66)53(45(37)65)81-17-1-13-77)29-21-5-7-23(73-21)30(34-39(59)47(67)54(48(68)40(34)60)82-18-2-14-78)25-9-11-27(75-25)32(36-43(63)51(71)56(52(72)44(36)64)84-20-4-16-80)28-12-10-26(76-28)31(24-8-6-22(29)74-24)35-41(61)49(69)55(50(70)42(35)62)83-19-3-15-79/h5-12,73,76-80H,1-4,13-20H2/b29-21+,29-22+,30-23+,30-25+,31-24+,31-26+,32-27+,32-28+.
What are the key properties of 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol?
3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol has a molecular weight of 1198.91 g/mol, XLogP of 12.59, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 135897819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).