4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine

C37H23FN2O — CID 170722168

IUPAC4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine
SMILESFC12CC(c3nc(-c4ccccc4)cc(-c4ccc5c(c4)oc4ccccc45)n3)(c3ccccc31)c1ccccc12
InChIInChI=1S/C37H23FN2O/c38-37-22-36(27-13-5-7-15-29(27)37,28-14-6-8-16-30(28)37)35-39-31(23-10-2-1-3-11-23)21-32(40-35)24-18-19-26-25-12-4-9-17-33(25)41-34(26)20-24/h1-21H,22H2
InChIKeyOBBRVOQJWRJCIU-UHFFFAOYSA-N
MW530.60 g/mol
LogP8.97
Rot. Bonds3

About 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine

4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine (PubChem CID 170722168) has the molecular formula C37H23FN2O and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine
PubChem CID170722168
Molecular FormulaC37H23FN2O
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC Name4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine
SMILESFC12CC(c3nc(-c4ccccc4)cc(-c4ccc5c(c4)oc4ccccc45)n3)(c3ccccc31)c1ccccc12
InChIInChI=1S/C37H23FN2O/c38-37-22-36(27-13-5-7-15-29(27)37,28-14-6-8-16-30(28)37)35-39-31(23-10-2-1-3-11-23)21-32(40-35)24-18-19-26-25-12-4-9-17-33(25)41-34(26)20-24/h1-21H,22H2
InChIKeyOBBRVOQJWRJCIU-UHFFFAOYSA-N
XLogP8.97
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine (CID 170722168) is 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine is FC12CC(c3nc(-c4ccccc4)cc(-c4ccc5c(c4)oc4ccccc45)n3)(c3ccccc31)c1ccccc12.
What is the InChIKey of 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine?
The InChIKey is OBBRVOQJWRJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23FN2O/c38-37-22-36(27-13-5-7-15-29(27)37,28-14-6-8-16-30(28)37)35-39-31(23-10-2-1-3-11-23)21-32(40-35)24-18-19-26-25-12-4-9-17-33(25)41-34(26)20-24/h1-21H,22H2.
What are the key properties of 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine?
4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine has a molecular weight of 530.60 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-2-(8-fluoro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-6-phenylpyrimidine is sourced from PubChem (CID 170722168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).