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

C48H28F4N4 — CID 135401516

IUPAC20,21,22,23-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
SMILESFc1c(F)c(F)c2c(c1F)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C48H28F4N4/c49-43-41-42(44(50)46(52)45(43)51)48-40(30-19-11-4-12-20-30)36-26-24-34(55-36)38(28-15-7-2-8-16-28)32-22-21-31(53-32)37(27-13-5-1-6-14-27)33-23-25-35(54-33)39(47(41)56-48)29-17-9-3-10-18-29/h1-26,54-55H/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,47-39-,48-40-
InChIKeyIPGDZQIDFBBPBZ-IGKCBFHBSA-N
MW736.77 g/mol
LogP13.04
Rot. Bonds4

About 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

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 (PubChem CID 135401516) has the molecular formula C48H28F4N4 and a molecular weight of 736.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20,21,22,23-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
PubChem CID135401516
Molecular FormulaC48H28F4N4
Molecular Weight736.77 g/mol
Exact Mass736.23
IUPAC Name20,21,22,23-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
SMILESFc1c(F)c(F)c2c(c1F)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2
InChIInChI=1S/C48H28F4N4/c49-43-41-42(44(50)46(52)45(43)51)48-40(30-19-11-4-12-20-30)36-26-24-34(55-36)38(28-15-7-2-8-16-28)32-22-21-31(53-32)37(27-13-5-1-6-14-27)33-23-25-35(54-33)39(47(41)56-48)29-17-9-3-10-18-29/h1-26,54-55H/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,47-39-,48-40-
InChIKeyIPGDZQIDFBBPBZ-IGKCBFHBSA-N
XLogP13.04
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.77
LogP ≤ 513.04
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'}

Analyze 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 with MolForge

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Related Compounds

2,13,24-tris(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30-hexakis-phenyl-34,35,36,37,38,39-hexazaheptacyclo[29.2.1.13,6.19,12.114,17.120,23.125,28]nonatriaconta-1(34),2,4,6,8,10,12(38),13,15,17,19,21,23(36),24,26,28,30,32-octadecaene
CID 177390418
zinc;bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 173229140
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
CID 136777623
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
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
CID 136739940
2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorophenyl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]aniline
CID 137251512
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
5-[3,5-dimethyl-6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pyrazin-2-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 101445463
CID 175208777
CID 175208777
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(F)c(F)c2c(c1F)-c1nc-2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([nH]3)c1-c1ccccc1)C=C2.
What is the InChIKey of 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?
The InChIKey is IPGDZQIDFBBPBZ-IGKCBFHBSA-N. The full InChI is InChI=1S/C48H28F4N4/c49-43-41-42(44(50)46(52)45(43)51)48-40(30-19-11-4-12-20-30)36-26-24-34(55-36)38(28-15-7-2-8-16-28)32-22-21-31(53-32)37(27-13-5-1-6-14-27)33-23-25-35(54-33)39(47(41)56-48)29-17-9-3-10-18-29/h1-26,54-55H/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,47-39-,48-40-.
What are the key properties of 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?
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 has a molecular weight of 736.77 g/mol, XLogP of 13.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135401516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).