15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin

C48H18F27N7 — CID 177412396

IUPAC15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin
SMILESFC(F)(F)c1ccnc(-c2cc(C#Cc3c4nc(c(C(F)(F)C(F)(F)C(F)(F)F)c5ccc([nH]5)c(C(F)(F)C(F)(F)C(F)(F)F)c5ccc([nH]5)c(C(F)(F)C(F)(F)C(F)(F)F)c5nc3C=C5)C=C4)cc(-c3cc(C(F)(F)F)ccn3)n2)c1
InChIInChI=1S/C48H18F27N7/c49-38(50,43(61,62)46(67,68)69)35-25-5-3-23(78-25)22(2-1-19-15-33(31-17-20(11-13-76-31)41(55,56)57)82-34(16-19)32-18-21(12-14-77-32)42(58,59)60)24-4-6-26(79-24)36(39(51,52)44(63,64)47(70,71)72)28-8-10-30(81-28)37(29-9-7-27(35)80-29)40(53,54)45(65,66)48(73,74)75/h3-18,80-81H/b23-22-,24-22-,35-25+,35-27+,36-26+,36-28+,37-29+,37-30+
InChIKeyIPIYGSWGRVNOJE-WKENGMTGSA-N
MW1205.67 g/mol
LogP16.48
Rot. Bonds8

About 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin

15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin (PubChem CID 177412396) has the molecular formula C48H18F27N7 and a molecular weight of 1205.67 g/mol. Its IUPAC name is 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin
PubChem CID177412396
Molecular FormulaC48H18F27N7
Molecular Weight1205.67 g/mol
Exact Mass1205.12
IUPAC Name15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin
SMILESFC(F)(F)c1ccnc(-c2cc(C#Cc3c4nc(c(C(F)(F)C(F)(F)C(F)(F)F)c5ccc([nH]5)c(C(F)(F)C(F)(F)C(F)(F)F)c5ccc([nH]5)c(C(F)(F)C(F)(F)C(F)(F)F)c5nc3C=C5)C=C4)cc(-c3cc(C(F)(F)F)ccn3)n2)c1
InChIInChI=1S/C48H18F27N7/c49-38(50,43(61,62)46(67,68)69)35-25-5-3-23(78-25)22(2-1-19-15-33(31-17-20(11-13-76-31)41(55,56)57)82-34(16-19)32-18-21(12-14-77-32)42(58,59)60)24-4-6-26(79-24)36(39(51,52)44(63,64)47(70,71)72)28-8-10-30(81-28)37(29-9-7-27(35)80-29)40(53,54)45(65,66)48(73,74)75/h3-18,80-81H/b23-22-,24-22-,35-25+,35-27+,36-26+,36-28+,37-29+,37-30+
InChIKeyIPIYGSWGRVNOJE-WKENGMTGSA-N
XLogP16.48
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.67
LogP ≤ 516.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin with MolForge

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Related Compounds

platinum;5,10,15,20-tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin
CID 161320346
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
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
2,7,12,17,22,27,32,37,42,47-decakis(trifluoromethyl)-51,52,53,54,55,56,57,58,59,60-decazaundecacyclo[46.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36.138,41.143,46]hexaconta-1(51),2,4,6,8,10,12,14,16(58),17,19,21,23(56),24,26,28,30,32,34,36,38(53),39,41,43,45,47,49-heptacosaene
CID 136859231
4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid
CID 132941108
5,10,15,20-tetrakis(trifluoromethyl)-21,22-dihydroporphyrin
CID 10099782
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
6-[4-(trifluoromethyl)-2-pyridinyl]-1H-pyridin-2-one
CID 163399751
2-(4-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine
CID 164673721
4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 101491577
dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 22835066
15-(2-chloro-1,1,2,2-tetrafluoroethyl)-10,20-diphenyl-3-(2-phenylethynyl)-21,22-dihydroporphyrin
CID 11556794

Frequently Asked Questions

What is the IUPAC name of 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin?
The IUPAC name of 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin (CID 177412396) is 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin is FC(F)(F)c1ccnc(-c2cc(C#Cc3c4nc(c(C(F)(F)C(F)(F)C(F)(F)F)c5ccc([nH]5)c(C(F)(F)C(F)(F)C(F)(F)F)c5ccc([nH]5)c(C(F)(F)C(F)(F)C(F)(F)F)c5nc3C=C5)C=C4)cc(-c3cc(C(F)(F)F)ccn3)n2)c1.
What is the InChIKey of 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin?
The InChIKey is IPIYGSWGRVNOJE-WKENGMTGSA-N. The full InChI is InChI=1S/C48H18F27N7/c49-38(50,43(61,62)46(67,68)69)35-25-5-3-23(78-25)22(2-1-19-15-33(31-17-20(11-13-76-31)41(55,56)57)82-34(16-19)32-18-21(12-14-77-32)42(58,59)60)24-4-6-26(79-24)36(39(51,52)44(63,64)47(70,71)72)28-8-10-30(81-28)37(29-9-7-27(35)80-29)40(53,54)45(65,66)48(73,74)75/h3-18,80-81H/b23-22-,24-22-,35-25+,35-27+,36-26+,36-28+,37-29+,37-30+.
What are the key properties of 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin?
15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin has a molecular weight of 1205.67 g/mol, XLogP of 16.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-[2,6-bis[4-(trifluoromethyl)-2-pyridinyl]-4-pyridinyl]ethynyl]-5,10,20-tris(1,1,2,2,3,3,3-heptafluoropropyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 177412396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).