2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine

C31H16F6N2 — CID 90059503

IUPAC2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(C(F)(F)F)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C31H16F6N2/c32-30(33,34)25-16-26(31(35,36)37)39-28(38-25)20-11-7-15-24-27(20)19-10-3-6-14-23(19)29(24)21-12-4-1-8-17(21)18-9-2-5-13-22(18)29/h1-16H
InChIKeyJJHJIORLNAAHOO-UHFFFAOYSA-N
MW530.47 g/mol
LogP8.52
Rot. Bonds1

About 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine

2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine (PubChem CID 90059503) has the molecular formula C31H16F6N2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine
PubChem CID90059503
Molecular FormulaC31H16F6N2
Molecular Weight530.47 g/mol
Exact Mass530.12
IUPAC Name2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(C(F)(F)F)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C31H16F6N2/c32-30(33,34)25-16-26(31(35,36)37)39-28(38-25)20-11-7-15-24-27(20)19-10-3-6-14-23(19)29(24)21-12-4-1-8-17(21)18-9-2-5-13-22(18)29/h1-16H
InChIKeyJJHJIORLNAAHOO-UHFFFAOYSA-N
XLogP8.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine (CID 90059503) is 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(C(F)(F)F)nc(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)n1.
What is the InChIKey of 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine?
The InChIKey is JJHJIORLNAAHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6N2/c32-30(33,34)25-16-26(31(35,36)37)39-28(38-25)20-11-7-15-24-27(20)19-10-3-6-14-23(19)29(24)21-12-4-1-8-17(21)18-9-2-5-13-22(18)29/h1-16H.
What are the key properties of 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine?
2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine has a molecular weight of 530.47 g/mol, XLogP of 8.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9'-spirobi[fluorene]-4'-yl)-4,6-bis(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90059503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).