15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin

C42H25ClF4N4 — CID 11556794

IUPAC15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin
SMILESFC(F)(Cl)C(F)(F)c1c2nc(c(-c3ccccc3)c3ccc(cc4[nH]c(cc4C#Cc4ccccc4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C42H25ClF4N4/c43-42(46,47)41(44,45)40-34-22-20-32(49-34)38(27-12-6-2-7-13-27)31-19-18-30(48-31)25-36-29(17-16-26-10-4-1-5-11-26)24-37(51-36)39(28-14-8-3-9-15-28)33-21-23-35(40)50-33/h1-15,18-25,48,51H/b30-25-,36-25-,38-31-,38-32-,39-33-,39-37-,40-34+,40-35+
InChIKeyUXJUFPGJAMBOGI-QJUXEOOISA-N
MW697.14 g/mol
LogP11.31
Rot. Bonds4

About 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin

15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin (PubChem CID 11556794) has the molecular formula C42H25ClF4N4 and a molecular weight of 697.14 g/mol. Its IUPAC name is 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin
PubChem CID11556794
Molecular FormulaC42H25ClF4N4
Molecular Weight697.14 g/mol
Exact Mass696.17
IUPAC Name15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin
SMILESFC(F)(Cl)C(F)(F)c1c2nc(c(-c3ccccc3)c3ccc(cc4[nH]c(cc4C#Cc4ccccc4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C42H25ClF4N4/c43-42(46,47)41(44,45)40-34-22-20-32(49-34)38(27-12-6-2-7-13-27)31-19-18-30(48-31)25-36-29(17-16-26-10-4-1-5-11-26)24-37(51-36)39(28-14-8-3-9-15-28)33-21-23-35(40)50-33/h1-15,18-25,48,51H/b30-25-,36-25-,38-31-,38-32-,39-33-,39-37-,40-34+,40-35+
InChIKeyUXJUFPGJAMBOGI-QJUXEOOISA-N
XLogP11.31
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.14
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin with MolForge

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Related Compounds

10,20-diphenyl-15-(trifluoromethyl)-21,22-dihydroporphyrin
CID 11497978
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
10,20-diphenyl-5,15-bis(trifluoromethyl)-21,22-dihydroporphyrin
CID 10723040
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
15-chloro-10-fluoro-20-phenyl-21,22-dihydroporphyrin
CID 70656299
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
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
15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin
CID 101333369

Frequently Asked Questions

What is the IUPAC name of 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin?
The IUPAC name of 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin (CID 11556794) is 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin is FC(F)(Cl)C(F)(F)c1c2nc(c(-c3ccccc3)c3ccc(cc4[nH]c(cc4C#Cc4ccccc4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2.
What is the InChIKey of 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin?
The InChIKey is UXJUFPGJAMBOGI-QJUXEOOISA-N. The full InChI is InChI=1S/C42H25ClF4N4/c43-42(46,47)41(44,45)40-34-22-20-32(49-34)38(27-12-6-2-7-13-27)31-19-18-30(48-31)25-36-29(17-16-26-10-4-1-5-11-26)24-37(51-36)39(28-14-8-3-9-15-28)33-21-23-35(40)50-33/h1-15,18-25,48,51H/b30-25-,36-25-,38-31-,38-32-,39-33-,39-37-,40-34+,40-35+.
What are the key properties of 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin?
15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin has a molecular weight of 697.14 g/mol, XLogP of 11.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11556794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).