1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene

C44H30ClF3O — CID 57325332

IUPAC1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene
SMILESCCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C44H30ClF3O/c1-2-49-38-26-16-33(17-27-38)44-39(28-6-4-3-5-7-28)41(30-10-20-35(46)21-11-30)42(31-12-22-36(47)23-13-31)40(29-8-18-34(45)19-9-29)43(44)32-14-24-37(48)25-15-32/h3-27H,2H2,1H3
InChIKeyFSOKQIKOEKMHEH-UHFFFAOYSA-N
MW667.17 g/mol
LogP13.16
Rot. Bonds8

About 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene (PubChem CID 57325332) has the molecular formula C44H30ClF3O and a molecular weight of 667.17 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene
PubChem CID57325332
Molecular FormulaC44H30ClF3O
Molecular Weight667.17 g/mol
Exact Mass666.19
IUPAC Name1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene
SMILESCCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C44H30ClF3O/c1-2-49-38-26-16-33(17-27-38)44-39(28-6-4-3-5-7-28)41(30-10-20-35(46)21-11-30)42(31-12-22-36(47)23-13-31)40(29-8-18-34(45)19-9-29)43(44)32-14-24-37(48)25-15-32/h3-27H,2H2,1H3
InChIKeyFSOKQIKOEKMHEH-UHFFFAOYSA-N
XLogP13.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.17
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene (CID 57325332) is 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene is CCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene?
The InChIKey is FSOKQIKOEKMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30ClF3O/c1-2-49-38-26-16-33(17-27-38)44-39(28-6-4-3-5-7-28)41(30-10-20-35(46)21-11-30)42(31-12-22-36(47)23-13-31)40(29-8-18-34(45)19-9-29)43(44)32-14-24-37(48)25-15-32/h3-27H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene?
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene has a molecular weight of 667.17 g/mol, XLogP of 13.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-2,5,6-tris(4-fluorophenyl)-4-phenylbenzene is sourced from PubChem (CID 57325332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).