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

C37H20F6N2 — CID 90059529

IUPAC2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(C(F)(F)F)nc(-c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)n1
InChIInChI=1S/C37H20F6N2/c38-36(39,40)31-20-32(37(41,42)43)45-34(44-31)22-18-16-21(17-19-22)23-11-7-15-30-33(23)26-10-3-6-14-29(26)35(30)27-12-4-1-8-24(27)25-9-2-5-13-28(25)35/h1-20H
InChIKeyRZXMHCKMQQRRHV-UHFFFAOYSA-N
MW606.57 g/mol
LogP10.19
Rot. Bonds2

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

2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine (PubChem CID 90059529) has the molecular formula C37H20F6N2 and a molecular weight of 606.57 g/mol. Its IUPAC name is 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine
PubChem CID90059529
Molecular FormulaC37H20F6N2
Molecular Weight606.57 g/mol
Exact Mass606.15
IUPAC Name2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(C(F)(F)F)nc(-c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)n1
InChIInChI=1S/C37H20F6N2/c38-36(39,40)31-20-32(37(41,42)43)45-34(44-31)22-18-16-21(17-19-22)23-11-7-15-30-33(23)26-10-3-6-14-29(26)35(30)27-12-4-1-8-24(27)25-9-2-5-13-28(25)35/h1-20H
InChIKeyRZXMHCKMQQRRHV-UHFFFAOYSA-N
XLogP10.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine (CID 90059529) is 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(C(F)(F)F)nc(-c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)n1.
What is the InChIKey of 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine?
The InChIKey is RZXMHCKMQQRRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F6N2/c38-36(39,40)31-20-32(37(41,42)43)45-34(44-31)22-18-16-21(17-19-22)23-11-7-15-30-33(23)26-10-3-6-14-29(26)35(30)27-12-4-1-8-24(27)25-9-2-5-13-28(25)35/h1-20H.
What are the key properties of 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine?
2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine has a molecular weight of 606.57 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-4,6-bis(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90059529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).