2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]

C50H32F4N2 — CID 176670484

IUPAC2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]
SMILESFc1ccc2c(c1)C1(c3ccccc3N2c2ccc(-c3ccccc3)cc2)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C50H32F4N2/c51-38-24-30-48-44(32-38)49(42-16-8-10-18-46(42)56(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34)41-15-7-9-17-45(41)55(47-29-23-37(31-43(47)49)50(52,53)54)39-25-19-35(20-26-39)33-11-3-1-4-12-33/h1-32H
InChIKeyVYRUFWHTHXJNBM-UHFFFAOYSA-N
MW736.81 g/mol
LogP14.13
Rot. Bonds4

About 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]

2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine] (PubChem CID 176670484) has the molecular formula C50H32F4N2 and a molecular weight of 736.81 g/mol. Its IUPAC name is 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine].

Molecular Properties

Compound Name2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]
PubChem CID176670484
Molecular FormulaC50H32F4N2
Molecular Weight736.81 g/mol
Exact Mass736.25
IUPAC Name2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]
SMILESFc1ccc2c(c1)C1(c3ccccc3N2c2ccc(-c3ccccc3)cc2)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C50H32F4N2/c51-38-24-30-48-44(32-38)49(42-16-8-10-18-46(42)56(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34)41-15-7-9-17-45(41)55(47-29-23-37(31-43(47)49)50(52,53)54)39-25-19-35(20-26-39)33-11-3-1-4-12-33/h1-32H
InChIKeyVYRUFWHTHXJNBM-UHFFFAOYSA-N
XLogP14.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.81
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]?
The IUPAC name of 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine] (CID 176670484) is 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine].
What is the SMILES notation for 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]?
The canonical SMILES for 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine] is Fc1ccc2c(c1)C1(c3ccccc3N2c2ccc(-c3ccccc3)cc2)c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]?
The InChIKey is VYRUFWHTHXJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F4N2/c51-38-24-30-48-44(32-38)49(42-16-8-10-18-46(42)56(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34)41-15-7-9-17-45(41)55(47-29-23-37(31-43(47)49)50(52,53)54)39-25-19-35(20-26-39)33-11-3-1-4-12-33/h1-32H.
What are the key properties of 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine]?
2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine] has a molecular weight of 736.81 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-fluoro-10,10'-bis(4-phenylphenyl)-2-(trifluoromethyl)-9,9'-spirobi[acridine] is sourced from PubChem (CID 176670484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).