5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin

C38H15BrF10N4 — CID 136777623

IUPAC5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C38H15BrF10N4/c39-28-21-12-10-19(52-21)24(26-29(40)33(44)37(48)34(45)30(26)41)17-8-6-15(50-17)23(14-4-2-1-3-5-14)16-7-9-18(51-16)25(20-11-13-22(28)53-20)27-31(42)35(46)38(49)36(47)32(27)43/h1-13,50,53H/b23-15-,23-16-,24-17+,24-19+,25-18+,25-20+,28-21+,28-22+
InChIKeyBSTAMGFUQDJJTG-FGBIWGHCSA-N
MW797.45 g/mol
LogP11.81
Rot. Bonds3

About 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin

5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin (PubChem CID 136777623) has the molecular formula C38H15BrF10N4 and a molecular weight of 797.45 g/mol. Its IUPAC name is 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
PubChem CID136777623
Molecular FormulaC38H15BrF10N4
Molecular Weight797.45 g/mol
Exact Mass796.03
IUPAC Name5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C38H15BrF10N4/c39-28-21-12-10-19(52-21)24(26-29(40)33(44)37(48)34(45)30(26)41)17-8-6-15(50-17)23(14-4-2-1-3-5-14)16-7-9-18(51-16)25(20-11-13-22(28)53-20)27-31(42)35(46)38(49)36(47)32(27)43/h1-13,50,53H/b23-15-,23-16-,24-17+,24-19+,25-18+,25-20+,28-21+,28-22+
InChIKeyBSTAMGFUQDJJTG-FGBIWGHCSA-N
XLogP11.81
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.45
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
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
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
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
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 173229140
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
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
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
10-bromo-5,15-diphenyl-21,23-dihydroporphyrin;10,20-diphenyl-21,22-dihydroporphyrin
CID 173159582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin (CID 136777623) is 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin is Fc1c(F)c(F)c(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin?
The InChIKey is BSTAMGFUQDJJTG-FGBIWGHCSA-N. The full InChI is InChI=1S/C38H15BrF10N4/c39-28-21-12-10-19(52-21)24(26-29(40)33(44)37(48)34(45)30(26)41)17-8-6-15(50-17)23(14-4-2-1-3-5-14)16-7-9-18(51-16)25(20-11-13-22(28)53-20)27-31(42)35(46)38(49)36(47)32(27)43/h1-13,50,53H/b23-15-,23-16-,24-17+,24-19+,25-18+,25-20+,28-21+,28-22+.
What are the key properties of 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin?
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin has a molecular weight of 797.45 g/mol, XLogP of 11.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136777623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).