5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

C44H12F20N4 — CID 54394837

IUPAC5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C44H12F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8,65-68H
InChIKeyWHEOVJCQXXXEFK-UHFFFAOYSA-N
MW976.57 g/mol
LogP9.08
Rot. Bonds4

About 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 54394837) has the molecular formula C44H12F20N4 and a molecular weight of 976.57 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID54394837
Molecular FormulaC44H12F20N4
Molecular Weight976.57 g/mol
Exact Mass976.07
IUPAC Name5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C44H12F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8,65-68H
InChIKeyWHEOVJCQXXXEFK-UHFFFAOYSA-N
XLogP9.08
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.57
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 54394837) is 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is Fc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F.
What is the InChIKey of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is WHEOVJCQXXXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H12F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8,65-68H.
What are the key properties of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 976.57 g/mol, XLogP of 9.08, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 54394837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).