4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine

C52H31F3N2O — CID 166737840

IUPAC4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
SMILESFC(F)(F)c1ccc2c(c1)C1(c3ccccc3Oc3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)c4)cc31)c1ccccc1-2
InChIInChI=1S/C52H31F3N2O/c53-52(54,55)39-24-25-41-40-17-6-7-18-42(40)51(44(41)30-39)43-19-8-9-20-48(43)58-49-26-23-36(29-45(49)51)35-15-10-16-38(28-35)50-56-46(33-12-2-1-3-13-33)31-47(57-50)37-22-21-32-11-4-5-14-34(32)27-37/h1-31H
InChIKeyOELSMYVVMUNRMY-UHFFFAOYSA-N
MW756.83 g/mol
LogP13.79
Rot. Bonds4

About 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine

4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine (PubChem CID 166737840) has the molecular formula C52H31F3N2O and a molecular weight of 756.83 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
PubChem CID166737840
Molecular FormulaC52H31F3N2O
Molecular Weight756.83 g/mol
Exact Mass756.24
IUPAC Name4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
SMILESFC(F)(F)c1ccc2c(c1)C1(c3ccccc3Oc3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)c4)cc31)c1ccccc1-2
InChIInChI=1S/C52H31F3N2O/c53-52(54,55)39-24-25-41-40-17-6-7-18-42(40)51(44(41)30-39)43-19-8-9-20-48(43)58-49-26-23-36(29-45(49)51)35-15-10-16-38(28-35)50-56-46(33-12-2-1-3-13-33)31-47(57-50)37-22-21-32-11-4-5-14-34(32)27-37/h1-31H
InChIKeyOELSMYVVMUNRMY-UHFFFAOYSA-N
XLogP13.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.83
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine?
The IUPAC name of 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine (CID 166737840) is 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine is FC(F)(F)c1ccc2c(c1)C1(c3ccccc3Oc3ccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)c4)cc31)c1ccccc1-2.
What is the InChIKey of 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine?
The InChIKey is OELSMYVVMUNRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F3N2O/c53-52(54,55)39-24-25-41-40-17-6-7-18-42(40)51(44(41)30-39)43-19-8-9-20-48(43)58-49-26-23-36(29-45(49)51)35-15-10-16-38(28-35)50-56-46(33-12-2-1-3-13-33)31-47(57-50)37-22-21-32-11-4-5-14-34(32)27-37/h1-31H.
What are the key properties of 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine?
4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine has a molecular weight of 756.83 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-6-phenyl-2-[3-[2-(trifluoromethyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine is sourced from PubChem (CID 166737840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).