2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin

C36H44F2N4 — CID 14134958

IUPAC2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1nc(c(F)c3[nH]c(cc4[nH]c(c2F)c(CC)c4CC)c(CC)c3CC)C(CC)=C1CC
InChIInChI=1S/C36H44F2N4/c1-9-19-23(13-5)33-31(37)34-25(15-7)21(11-3)29(41-34)18-30-22(12-4)26(16-8)36(42-30)32(38)35-24(14-6)20(10-2)28(40-35)17-27(19)39-33/h17-18,39-40H,9-16H2,1-8H3/b27-17-,28-17-,29-18-,30-18-,33-31+,34-31+,35-32+,36-32+
InChIKeyYYWURYNFHKBMLS-FSUKFYPMSA-N
MW570.77 g/mol
LogP10.30
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin (PubChem CID 14134958) has the molecular formula C36H44F2N4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
PubChem CID14134958
Molecular FormulaC36H44F2N4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1nc(c(F)c3[nH]c(cc4[nH]c(c2F)c(CC)c4CC)c(CC)c3CC)C(CC)=C1CC
InChIInChI=1S/C36H44F2N4/c1-9-19-23(13-5)33-31(37)34-25(15-7)21(11-3)29(41-34)18-30-22(12-4)26(16-8)36(42-30)32(38)35-24(14-6)20(10-2)28(40-35)17-27(19)39-33/h17-18,39-40H,9-16H2,1-8H3/b27-17-,28-17-,29-18-,30-18-,33-31+,34-31+,35-32+,36-32+
InChIKeyYYWURYNFHKBMLS-FSUKFYPMSA-N
XLogP10.30
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
10-[(E)-2-bromoethenyl]-2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 177460063
magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 21120224
cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 66663027
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 177482117
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin (CID 14134958) is 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin is CCC1=C(CC)c2nc1cc1nc(c(F)c3[nH]c(cc4[nH]c(c2F)c(CC)c4CC)c(CC)c3CC)C(CC)=C1CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin?
The InChIKey is YYWURYNFHKBMLS-FSUKFYPMSA-N. The full InChI is InChI=1S/C36H44F2N4/c1-9-19-23(13-5)33-31(37)34-25(15-7)21(11-3)29(41-34)18-30-22(12-4)26(16-8)36(42-30)32(38)35-24(14-6)20(10-2)28(40-35)17-27(19)39-33/h17-18,39-40H,9-16H2,1-8H3/b27-17-,28-17-,29-18-,30-18-,33-31+,34-31+,35-32+,36-32+.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin has a molecular weight of 570.77 g/mol, XLogP of 10.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin is sourced from PubChem (CID 14134958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).