5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene

C53H34F16N4O2 — CID 136746061

IUPAC5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
SMILESCCOC1Oc2nc1c(-c1c(F)c(F)c(CC)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(CC)c(F)c1F)c1nc(c(-c3c(F)c(F)c(CC)c(F)c3F)c3ccc([nH]3)c2-c2c(F)c(F)c(CC)c(F)c2F)C=C1
InChIInChI=1S/C53H34F16N4O2/c1-6-17-35(54)43(62)31(44(63)36(17)55)27-21-11-12-22(70-21)28(32-45(64)37(56)18(7-2)38(57)46(32)65)24-14-16-26(72-24)30(34-49(68)41(60)20(9-4)42(61)50(34)69)52-73-51(53(75-52)74-10-5)29(25-15-13-23(27)71-25)33-47(66)39(58)19(8-3)40(59)48(33)67/h11-16,53,71-72H,6-10H2,1-5H3/b27-21+,27-23+,28-22+,28-24+,29-25-,30-26-,51-29+,52-30-
InChIKeyZXMYXQKAOBRCFY-JAHYHEJZSA-N
MW1062.85 g/mol
LogP15.74
Rot. Bonds10

About 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene

5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene (PubChem CID 136746061) has the molecular formula C53H34F16N4O2 and a molecular weight of 1062.85 g/mol. Its IUPAC name is 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene.

Molecular Properties

Compound Name5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
PubChem CID136746061
Molecular FormulaC53H34F16N4O2
Molecular Weight1062.85 g/mol
Exact Mass1062.24
IUPAC Name5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
SMILESCCOC1Oc2nc1c(-c1c(F)c(F)c(CC)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(CC)c(F)c1F)c1nc(c(-c3c(F)c(F)c(CC)c(F)c3F)c3ccc([nH]3)c2-c2c(F)c(F)c(CC)c(F)c2F)C=C1
InChIInChI=1S/C53H34F16N4O2/c1-6-17-35(54)43(62)31(44(63)36(17)55)27-21-11-12-22(70-21)28(32-45(64)37(56)18(7-2)38(57)46(32)65)24-14-16-26(72-24)30(34-49(68)41(60)20(9-4)42(61)50(34)69)52-73-51(53(75-52)74-10-5)29(25-15-13-23(27)71-25)33-47(66)39(58)19(8-3)40(59)48(33)67/h11-16,53,71-72H,6-10H2,1-5H3/b27-21+,27-23+,28-22+,28-24+,29-25-,30-26-,51-29+,52-30-
InChIKeyZXMYXQKAOBRCFY-JAHYHEJZSA-N
XLogP15.74
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.85
LogP ≤ 515.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene with MolForge

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Related Compounds

5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745174
(19R,21R)-21-methoxy-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-20-oxa-22,23,24,25-tetrazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaen-19-ol
CID 71600330
5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745176
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
CID 132535798
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
(19R,23S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18(24)-decaene
CID 135421432
4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline
CID 135873211
5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
CID 136716748

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
The IUPAC name of 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene (CID 136746061) is 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene.
What is the SMILES notation for 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
The canonical SMILES for 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene is CCOC1Oc2nc1c(-c1c(F)c(F)c(CC)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(CC)c(F)c1F)c1nc(c(-c3c(F)c(F)c(CC)c(F)c3F)c3ccc([nH]3)c2-c2c(F)c(F)c(CC)c(F)c2F)C=C1.
What is the InChIKey of 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
The InChIKey is ZXMYXQKAOBRCFY-JAHYHEJZSA-N. The full InChI is InChI=1S/C53H34F16N4O2/c1-6-17-35(54)43(62)31(44(63)36(17)55)27-21-11-12-22(70-21)28(32-45(64)37(56)18(7-2)38(57)46(32)65)24-14-16-26(72-24)30(34-49(68)41(60)20(9-4)42(61)50(34)69)52-73-51(53(75-52)74-10-5)29(25-15-13-23(27)71-25)33-47(66)39(58)19(8-3)40(59)48(33)67/h11-16,53,71-72H,6-10H2,1-5H3/b27-21+,27-23+,28-22+,28-24+,29-25-,30-26-,51-29+,52-30-.
What are the key properties of 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene?
5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene has a molecular weight of 1062.85 g/mol, XLogP of 15.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2,7,12,17-tetrakis(4-ethyl-2,3,5,6-tetrafluorophenyl)-4-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene is sourced from PubChem (CID 136746061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).