3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole

C44H34FN3 — CID 67574353

IUPAC3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C44H34FN3/c1-44(2,3)34-19-23-41-37(26-34)38-27-35(45)20-24-42(38)48(41)36-21-17-29(18-22-36)32-15-10-16-33(25-32)40-28-39(30-11-6-4-7-12-30)46-43(47-40)31-13-8-5-9-14-31/h4-28H,1-3H3
InChIKeyINEODYGEBOZSJU-UHFFFAOYSA-N
MW623.78 g/mol
LogP11.68
Rot. Bonds5

About 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole

3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole (PubChem CID 67574353) has the molecular formula C44H34FN3 and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole.

Molecular Properties

Compound Name3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole
PubChem CID67574353
Molecular FormulaC44H34FN3
Molecular Weight623.78 g/mol
Exact Mass623.27
IUPAC Name3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C44H34FN3/c1-44(2,3)34-19-23-41-37(26-34)38-27-35(45)20-24-42(38)48(41)36-21-17-29(18-22-36)32-15-10-16-33(25-32)40-28-39(30-11-6-4-7-12-30)46-43(47-40)31-13-8-5-9-14-31/h4-28H,1-3H3
InChIKeyINEODYGEBOZSJU-UHFFFAOYSA-N
XLogP11.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole?
The IUPAC name of 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole (CID 67574353) is 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole.
What is the SMILES notation for 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole?
The canonical SMILES for 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole is CC(C)(C)c1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole?
The InChIKey is INEODYGEBOZSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34FN3/c1-44(2,3)34-19-23-41-37(26-34)38-27-35(45)20-24-42(38)48(41)36-21-17-29(18-22-36)32-15-10-16-33(25-32)40-28-39(30-11-6-4-7-12-30)46-43(47-40)31-13-8-5-9-14-31/h4-28H,1-3H3.
What are the key properties of 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole?
3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole has a molecular weight of 623.78 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-fluorocarbazole is sourced from PubChem (CID 67574353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).