9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole

C47H28F3N3O — CID 155233029

IUPAC9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole
SMILESFC(F)(F)c1ccc2c3ccccc3n(-c3ccc(-c4cccc5oc6ccccc6c45)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C47H28F3N3O/c48-47(49,50)32-23-24-35-34-16-7-9-19-40(34)53(42(35)27-32)41-25-22-31(33-18-11-21-44-45(33)36-17-8-10-20-43(36)54-44)26-37(41)39-28-38(29-12-3-1-4-13-29)51-46(52-39)30-14-5-2-6-15-30/h1-28H
InChIKeyFYMMPBCPKNLJLB-UHFFFAOYSA-N
MW707.76 g/mol
LogP13.16
Rot. Bonds5

About 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole

9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole (PubChem CID 155233029) has the molecular formula C47H28F3N3O and a molecular weight of 707.76 g/mol. Its IUPAC name is 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole.

Molecular Properties

Compound Name9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole
PubChem CID155233029
Molecular FormulaC47H28F3N3O
Molecular Weight707.76 g/mol
Exact Mass707.22
IUPAC Name9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole
SMILESFC(F)(F)c1ccc2c3ccccc3n(-c3ccc(-c4cccc5oc6ccccc6c45)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C47H28F3N3O/c48-47(49,50)32-23-24-35-34-16-7-9-19-40(34)53(42(35)27-32)41-25-22-31(33-18-11-21-44-45(33)36-17-8-10-20-43(36)54-44)26-37(41)39-28-38(29-12-3-1-4-13-29)51-46(52-39)30-14-5-2-6-15-30/h1-28H
InChIKeyFYMMPBCPKNLJLB-UHFFFAOYSA-N
XLogP13.16
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole?
The IUPAC name of 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole (CID 155233029) is 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole.
What is the SMILES notation for 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole?
The canonical SMILES for 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole is FC(F)(F)c1ccc2c3ccccc3n(-c3ccc(-c4cccc5oc6ccccc6c45)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.
What is the InChIKey of 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole?
The InChIKey is FYMMPBCPKNLJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F3N3O/c48-47(49,50)32-23-24-35-34-16-7-9-19-40(34)53(42(35)27-32)41-25-22-31(33-18-11-21-44-45(33)36-17-8-10-20-43(36)54-44)26-37(41)39-28-38(29-12-3-1-4-13-29)51-46(52-39)30-14-5-2-6-15-30/h1-28H.
What are the key properties of 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole?
9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole has a molecular weight of 707.76 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-dibenzofuran-1-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(trifluoromethyl)carbazole is sourced from PubChem (CID 155233029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).