9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole

C52H33FN4 — CID 67952386

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole
SMILESFc1ccc2c(c1)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H33FN4/c53-39-24-29-50-45(32-39)43-27-22-38(37-23-28-49-44(30-37)42-18-10-11-19-48(42)56(49)40-16-8-3-9-17-40)31-51(43)57(50)41-25-20-35(21-26-41)47-33-46(34-12-4-1-5-13-34)54-52(55-47)36-14-6-2-7-15-36/h1-33H
InChIKeyPWCGBDUQKDQPIR-UHFFFAOYSA-N
MW732.86 g/mol
LogP13.48
Rot. Bonds6

About 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 67952386) has the molecular formula C52H33FN4 and a molecular weight of 732.86 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole
PubChem CID67952386
Molecular FormulaC52H33FN4
Molecular Weight732.86 g/mol
Exact Mass732.27
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole
SMILESFc1ccc2c(c1)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H33FN4/c53-39-24-29-50-45(32-39)43-27-22-38(37-23-28-49-44(30-37)42-18-10-11-19-48(42)56(49)40-16-8-3-9-17-40)31-51(43)57(50)41-25-20-35(21-26-41)47-33-46(34-12-4-1-5-13-34)54-52(55-47)36-14-6-2-7-15-36/h1-33H
InChIKeyPWCGBDUQKDQPIR-UHFFFAOYSA-N
XLogP13.48
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole (CID 67952386) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole is Fc1ccc2c(c1)c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is PWCGBDUQKDQPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33FN4/c53-39-24-29-50-45(32-39)43-27-22-38(37-23-28-49-44(30-37)42-18-10-11-19-48(42)56(49)40-16-8-3-9-17-40)31-51(43)57(50)41-25-20-35(21-26-41)47-33-46(34-12-4-1-5-13-34)54-52(55-47)36-14-6-2-7-15-36/h1-33H.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole?
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 732.86 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 67952386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).