6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole

C52H31F4N3O — CID 118123159

IUPAC6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole
SMILESFc1c(F)c(F)c2c(c1F)c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(C5C=CC=CC5)n4)c3)ccc1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H31F4N3O/c53-46-45-40-28-34(33-15-9-16-35(27-33)42-29-41(31-11-3-1-4-12-31)57-52(58-42)32-13-5-2-6-14-32)23-26-43(40)59(50(45)49(56)48(55)47(46)54)36-24-21-30(22-25-36)37-18-10-19-39-38-17-7-8-20-44(38)60-51(37)39/h1-13,15-29,32H,14H2
InChIKeyKSKFHEKLSSJABK-UHFFFAOYSA-N
MW789.83 g/mol
LogP14.30
Rot. Bonds6

About 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole

6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole (PubChem CID 118123159) has the molecular formula C52H31F4N3O and a molecular weight of 789.83 g/mol. Its IUPAC name is 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole.

Molecular Properties

Compound Name6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole
PubChem CID118123159
Molecular FormulaC52H31F4N3O
Molecular Weight789.83 g/mol
Exact Mass789.24
IUPAC Name6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole
SMILESFc1c(F)c(F)c2c(c1F)c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(C5C=CC=CC5)n4)c3)ccc1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H31F4N3O/c53-46-45-40-28-34(33-15-9-16-35(27-33)42-29-41(31-11-3-1-4-12-31)57-52(58-42)32-13-5-2-6-14-32)23-26-43(40)59(50(45)49(56)48(55)47(46)54)36-24-21-30(22-25-36)37-18-10-19-39-38-17-7-8-20-44(38)60-51(37)39/h1-13,15-29,32H,14H2
InChIKeyKSKFHEKLSSJABK-UHFFFAOYSA-N
XLogP14.30
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.83
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole?
The IUPAC name of 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole (CID 118123159) is 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole.
What is the SMILES notation for 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole?
The canonical SMILES for 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole is Fc1c(F)c(F)c2c(c1F)c1cc(-c3cccc(-c4cc(-c5ccccc5)nc(C5C=CC=CC5)n4)c3)ccc1n2-c1ccc(-c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole?
The InChIKey is KSKFHEKLSSJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F4N3O/c53-46-45-40-28-34(33-15-9-16-35(27-33)42-29-41(31-11-3-1-4-12-31)57-52(58-42)32-13-5-2-6-14-32)23-26-43(40)59(50(45)49(56)48(55)47(46)54)36-24-21-30(22-25-36)37-18-10-19-39-38-17-7-8-20-44(38)60-51(37)39/h1-13,15-29,32H,14H2.
What are the key properties of 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole?
6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole has a molecular weight of 789.83 g/mol, XLogP of 14.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-9-(4-dibenzofuran-4-ylphenyl)-1,2,3,4-tetrafluorocarbazole is sourced from PubChem (CID 118123159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).