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

C40H21F13N4 — CID 11643613

IUPAC15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
SMILESC#Cc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2
InChIInChI=1S/C40H21F13N4/c1-2-23-24-13-15-26(54-24)32(21-9-5-3-6-10-21)28-17-19-30(56-28)34(35(41,42)36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53)31-20-18-29(57-31)33(22-11-7-4-8-12-22)27-16-14-25(23)55-27/h1,3-20,56-57H/b24-23-,25-23-,32-26-,32-28-,33-27-,33-29-,34-30+,34-31+
InChIKeyIAGSATSJMWZJAW-MZHJDPSRSA-N
MW804.61 g/mol
LogP12.17
Rot. Bonds7

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

15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin (PubChem CID 11643613) has the molecular formula C40H21F13N4 and a molecular weight of 804.61 g/mol. Its IUPAC name is 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
PubChem CID11643613
Molecular FormulaC40H21F13N4
Molecular Weight804.61 g/mol
Exact Mass804.16
IUPAC Name15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin
SMILESC#Cc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2
InChIInChI=1S/C40H21F13N4/c1-2-23-24-13-15-26(54-24)32(21-9-5-3-6-10-21)28-17-19-30(56-28)34(35(41,42)36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53)31-20-18-29(57-31)33(22-11-7-4-8-12-22)27-16-14-25(23)55-27/h1,3-20,56-57H/b24-23-,25-23-,32-26-,32-28-,33-27-,33-29-,34-30+,34-31+
InChIKeyIAGSATSJMWZJAW-MZHJDPSRSA-N
XLogP12.17
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.61
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 11029223
10,20-diphenyl-5,15-bis(trifluoromethyl)-21,22-dihydroporphyrin
CID 10723040
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
zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 173229140
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247

Frequently Asked Questions

What is the IUPAC name of 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
The IUPAC name of 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) is 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin is C#Cc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2.
What is the InChIKey of 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
The InChIKey is IAGSATSJMWZJAW-MZHJDPSRSA-N. The full InChI is InChI=1S/C40H21F13N4/c1-2-23-24-13-15-26(54-24)32(21-9-5-3-6-10-21)28-17-19-30(56-28)34(35(41,42)36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53)31-20-18-29(57-31)33(22-11-7-4-8-12-22)27-16-14-25(23)55-27/h1,3-20,56-57H/b24-23-,25-23-,32-26-,32-28-,33-27-,33-29-,34-30+,34-31+.
What are the key properties of 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin?
15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin has a molecular weight of 804.61 g/mol, XLogP of 12.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethynyl-10,20-diphenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11643613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).