5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin

C38H20BrF13N4 — CID 11665098

IUPAC5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(Br)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2
InChIInChI=1S/C38H20BrF13N4/c39-32-27-17-13-23(55-27)29(19-7-3-1-4-8-19)21-11-15-25(53-21)31(33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)52)26-16-12-22(54-26)30(20-9-5-2-6-10-20)24-14-18-28(32)56-24/h1-18,55-56H/b29-21-,29-23-,30-22-,30-24-,31-25+,31-26+,32-27+,32-28+
InChIKeyUQCMEJGBDACTTP-KMJDNXKBSA-N
MW859.48 g/mol
LogP12.95
Rot. Bonds7

About 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin

5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin (PubChem CID 11665098) has the molecular formula C38H20BrF13N4 and a molecular weight of 859.48 g/mol. Its IUPAC name is 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
PubChem CID11665098
Molecular FormulaC38H20BrF13N4
Molecular Weight859.48 g/mol
Exact Mass858.07
IUPAC Name5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(Br)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2
InChIInChI=1S/C38H20BrF13N4/c39-32-27-17-13-23(55-27)29(19-7-3-1-4-8-19)21-11-15-25(53-21)31(33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)52)26-16-12-22(54-26)30(20-9-5-2-6-10-20)24-14-18-28(32)56-24/h1-18,55-56H/b29-21-,29-23-,30-22-,30-24-,31-25+,31-26+,32-27+,32-28+
InChIKeyUQCMEJGBDACTTP-KMJDNXKBSA-N
XLogP12.95
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.48
LogP ≤ 512.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
CID 11643613
5,15-diphenyl-10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-20-[(E)-1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enyl]-21,23-dihydroporphyrin
CID 135541464
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
10,20-diphenyl-5,15-bis(trifluoromethyl)-21,22-dihydroporphyrin
CID 10723040
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 11029223
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
CID 136777623
5,15-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 15282346
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
platinum;5,10,15,20-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin
CID 161320346
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
10,20-diphenyl-15-(trifluoromethyl)-21,22-dihydroporphyrin
CID 11497978
20,21,22,23-tetrafluoro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19(24),20,22-tridecaene
CID 135401516

Frequently Asked Questions

What is the IUPAC name of 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
The IUPAC name of 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin (CID 11665098) is 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(Br)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2.
What is the InChIKey of 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
The InChIKey is UQCMEJGBDACTTP-KMJDNXKBSA-N. The full InChI is InChI=1S/C38H20BrF13N4/c39-32-27-17-13-23(55-27)29(19-7-3-1-4-8-19)21-11-15-25(53-21)31(33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)52)26-16-12-22(54-26)30(20-9-5-2-6-10-20)24-14-18-28(32)56-24/h1-18,55-56H/b29-21-,29-23-,30-22-,30-24-,31-25+,31-26+,32-27+,32-28+.
What are the key properties of 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin has a molecular weight of 859.48 g/mol, XLogP of 12.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-10,20-diphenyl-15-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11665098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).