4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine

C49H28F2N2O — CID 134251704

IUPAC4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)C=Cc3ccccc3C43c4ccccc4-c4cc5c(cc43)oc3ccccc35)n2)cc1
InChIInChI=1S/C49H28F2N2O/c50-34-20-15-30(16-21-34)44-28-45(31-17-22-35(51)23-18-31)53-48(52-44)33-19-24-41-32(25-33)14-13-29-7-1-4-10-40(29)49(41)42-11-5-2-8-36(42)38-26-39-37-9-3-6-12-46(37)54-47(39)27-43(38)49/h1-28H
InChIKeyYSXKMNUBTYCBAE-UHFFFAOYSA-N
MW698.77 g/mol
LogP12.50
Rot. Bonds3

About 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine

4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine (PubChem CID 134251704) has the molecular formula C49H28F2N2O and a molecular weight of 698.77 g/mol. Its IUPAC name is 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine.

Molecular Properties

Compound Name4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine
PubChem CID134251704
Molecular FormulaC49H28F2N2O
Molecular Weight698.77 g/mol
Exact Mass698.22
IUPAC Name4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)C=Cc3ccccc3C43c4ccccc4-c4cc5c(cc43)oc3ccccc35)n2)cc1
InChIInChI=1S/C49H28F2N2O/c50-34-20-15-30(16-21-34)44-28-45(31-17-22-35(51)23-18-31)53-48(52-44)33-19-24-41-32(25-33)14-13-29-7-1-4-10-40(29)49(41)42-11-5-2-8-36(42)38-26-39-37-9-3-6-12-46(37)54-47(39)27-43(38)49/h1-28H
InChIKeyYSXKMNUBTYCBAE-UHFFFAOYSA-N
XLogP12.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine?
The IUPAC name of 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine (CID 134251704) is 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine.
What is the SMILES notation for 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine?
The canonical SMILES for 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine is Fc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)C=Cc3ccccc3C43c4ccccc4-c4cc5c(cc43)oc3ccccc35)n2)cc1.
What is the InChIKey of 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine?
The InChIKey is YSXKMNUBTYCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F2N2O/c50-34-20-15-30(16-21-34)44-28-45(31-17-22-35(51)23-18-31)53-48(52-44)33-19-24-41-32(25-33)14-13-29-7-1-4-10-40(29)49(41)42-11-5-2-8-36(42)38-26-39-37-9-3-6-12-46(37)54-47(39)27-43(38)49/h1-28H.
What are the key properties of 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine?
4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine has a molecular weight of 698.77 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-fluorophenyl)-2-spiro[fluoreno[2,3-b][1]benzofuran-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-6'-ylpyrimidine is sourced from PubChem (CID 134251704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).