1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene

C104H100F11Fe3N3O5 — CID 162294327

IUPAC1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1C(C)C(C)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.COc1ccc(C2C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1.Fc1ccc(C2C(c3ccc(F)cc3)C(c3ccc(F)cc3)C(c3ccc(F)cc3)C2c2ccc(F)cc2)cc1.[Fe].[Fe].[Fe].c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1
InChIInChI=1S/C40H40O5.C35H25F5.C17H20F6.3C4H5N.3Fe/c1-41-31-16-6-26(7-17-31)36-37(27-8-18-32(42-2)19-9-27)39(29-12-22-34(44-4)23-13-29)40(30-14-24-35(45-5)25-15-30)38(36)28-10-20-33(43-3)21-11-28;36-26-11-1-21(2-12-26)31-32(22-3-13-27(37)14-4-22)34(24-7-17-29(39)18-8-24)35(25-9-19-30(40)20-10-25)33(31)23-5-15-28(38)16-6-23;1-8-9(2)11(4)15(10(8)3)12-5-13(16(18,19)20)7-14(6-12)17(21,22)23;3*1-2-4-5-3-1;;;/h6-25,36-40H,1-5H3;1-20,31-35H;5-11,15H,1-4H3;3*1-5H;;;
InChIKeyHKKLPRBGHFOZIO-UHFFFAOYSA-N
MW1848.47 g/mol
LogP27.98
Rot. Bonds16

About 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene

1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 162294327) has the molecular formula C104H100F11Fe3N3O5 and a molecular weight of 1848.47 g/mol. Its IUPAC name is 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID162294327
Molecular FormulaC104H100F11Fe3N3O5
Molecular Weight1848.47 g/mol
Exact Mass1847.55
IUPAC Name1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene
SMILESCC1C(C)C(C)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.COc1ccc(C2C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1.Fc1ccc(C2C(c3ccc(F)cc3)C(c3ccc(F)cc3)C(c3ccc(F)cc3)C2c2ccc(F)cc2)cc1.[Fe].[Fe].[Fe].c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1
InChIInChI=1S/C40H40O5.C35H25F5.C17H20F6.3C4H5N.3Fe/c1-41-31-16-6-26(7-17-31)36-37(27-8-18-32(42-2)19-9-27)39(29-12-22-34(44-4)23-13-29)40(30-14-24-35(45-5)25-15-30)38(36)28-10-20-33(43-3)21-11-28;36-26-11-1-21(2-12-26)31-32(22-3-13-27(37)14-4-22)34(24-7-17-29(39)18-8-24)35(25-9-19-30(40)20-10-25)33(31)23-5-15-28(38)16-6-23;1-8-9(2)11(4)15(10(8)3)12-5-13(16(18,19)20)7-14(6-12)17(21,22)23;3*1-2-4-5-3-1;;;/h6-25,36-40H,1-5H3;1-20,31-35H;5-11,15H,1-4H3;3*1-5H;;;
InChIKeyHKKLPRBGHFOZIO-UHFFFAOYSA-N
XLogP27.98
TPSA93.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001848.47
LogP ≤ 527.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene (CID 162294327) is 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene is CC1C(C)C(C)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.COc1ccc(C2C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1.Fc1ccc(C2C(c3ccc(F)cc3)C(c3ccc(F)cc3)C(c3ccc(F)cc3)C2c2ccc(F)cc2)cc1.[Fe].[Fe].[Fe].c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1.
What is the InChIKey of 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is HKKLPRBGHFOZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O5.C35H25F5.C17H20F6.3C4H5N.3Fe/c1-41-31-16-6-26(7-17-31)36-37(27-8-18-32(42-2)19-9-27)39(29-12-22-34(44-4)23-13-29)40(30-14-24-35(45-5)25-15-30)38(36)28-10-20-33(43-3)21-11-28;36-26-11-1-21(2-12-26)31-32(22-3-13-27(37)14-4-22)34(24-7-17-29(39)18-8-24)35(25-9-19-30(40)20-10-25)33(31)23-5-15-28(38)16-6-23;1-8-9(2)11(4)15(10(8)3)12-5-13(16(18,19)20)7-14(6-12)17(21,22)23;3*1-2-4-5-3-1;;;/h6-25,36-40H,1-5H3;1-20,31-35H;5-11,15H,1-4H3;3*1-5H;;;.
What are the key properties of 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene?
1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 1848.47 g/mol, XLogP of 27.98, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2,3,4,5-tetrakis(4-fluorophenyl)cyclopentyl]benzene;iron;1-methoxy-4-[2,3,4,5-tetrakis(4-methoxyphenyl)cyclopentyl]benzene;tris(1H-pyrrole);1-(2,3,4,5-tetramethylcyclopentyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 162294327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).