2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

C60H44F20N4 — CID 91135125

IUPAC2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
SMILESCCc1c2[nH]c(c1CC)C(c1c(F)c(F)c(F)c(F)c1F)=c1c(CC)c(CC)c(n1CC)=C(c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)C(c1c(F)c(F)c(F)c(F)c1F)=c1c(CC)c(CC)c(n1CC)=C2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C60H44F20N4/c1-9-19-20(10-2)56-34(32-41(67)49(75)54(80)50(76)42(32)68)60-24(14-6)22(12-4)58(84(60)16-8)28(30-37(63)45(71)52(78)46(72)38(30)64)26-18-17-25(81-26)27(29-35(61)43(69)51(77)44(70)36(29)62)57-21(11-3)23(13-5)59(83(57)15-7)33(55(19)82-56)31-39(65)47(73)53(79)48(74)40(31)66/h17-18,81-82H,9-16H2,1-8H3
InChIKeySTOHHPYCLPPDQQ-UHFFFAOYSA-N
MW1201.00 g/mol
LogP13.44
Rot. Bonds12

About 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (PubChem CID 91135125) has the molecular formula C60H44F20N4 and a molecular weight of 1201.00 g/mol. Its IUPAC name is 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
PubChem CID91135125
Molecular FormulaC60H44F20N4
Molecular Weight1201.00 g/mol
Exact Mass1200.32
IUPAC Name2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
SMILESCCc1c2[nH]c(c1CC)C(c1c(F)c(F)c(F)c(F)c1F)=c1c(CC)c(CC)c(n1CC)=C(c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)C(c1c(F)c(F)c(F)c(F)c1F)=c1c(CC)c(CC)c(n1CC)=C2c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C60H44F20N4/c1-9-19-20(10-2)56-34(32-41(67)49(75)54(80)50(76)42(32)68)60-24(14-6)22(12-4)58(84(60)16-8)28(30-37(63)45(71)52(78)46(72)38(30)64)26-18-17-25(81-26)27(29-35(61)43(69)51(77)44(70)36(29)62)57-21(11-3)23(13-5)59(83(57)15-7)33(55(19)82-56)31-39(65)47(73)53(79)48(74)40(31)66/h17-18,81-82H,9-16H2,1-8H3
InChIKeySTOHHPYCLPPDQQ-UHFFFAOYSA-N
XLogP13.44
TPSA41.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.00
LogP ≤ 513.44
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

5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin
CID 135401562
Ttmapp
CID 135433388
5,10,15,20-Tetrakis(p-tolyl)porphyrin
CID 135401992
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-phenyl)-porphyrin
CID 5250181
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-phenyl)-porphyrin
CID 10327777
{2-[2-(4-Fluoro-phenyl)-1H-indol-3-yl]-ethyl}-dihexyl-amine
CID 10432391
4-[4,5-Bis-(4-fluoro-phenyl)-1H-pyrrol-2-yl]-1-methyl-piperidine
CID 44399686
Trimethyl-[4-[10-[4-(trifluoromethyl)phenyl]-15,20-bis[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
CID 136242451
4-(5-fluoro-3-methyl-1H-indol-2-yl)-N,N-dimethyl-1-phenyl-4-pyrrolidin-1-ylcyclohexan-1-amine
CID 44253569
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(3-fluoro-phenyl)-porphyrin
CID 14227551
Trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride
CID 14756632
21,21-Dimethyl-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-24,25,26,27-tetraza-21-azoniahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17-decaene iodide
CID 76314315

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (CID 91135125) is 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is CCc1c2[nH]c(c1CC)C(c1c(F)c(F)c(F)c(F)c1F)=c1c(CC)c(CC)c(n1CC)=C(c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)C(c1c(F)c(F)c(F)c(F)c1F)=c1c(CC)c(CC)c(n1CC)=C2c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
The InChIKey is STOHHPYCLPPDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44F20N4/c1-9-19-20(10-2)56-34(32-41(67)49(75)54(80)50(76)42(32)68)60-24(14-6)22(12-4)58(84(60)16-8)28(30-37(63)45(71)52(78)46(72)38(30)64)26-18-17-25(81-26)27(29-35(61)43(69)51(77)44(70)36(29)62)57-21(11-3)23(13-5)59(83(57)15-7)33(55(19)82-56)31-39(65)47(73)53(79)48(74)40(31)66/h17-18,81-82H,9-16H2,1-8H3.
What are the key properties of 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 1201.00 g/mol, XLogP of 13.44, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,17,18,22,24-octaethyl-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 91135125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).