3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole

C47H41FN4 — CID 138549530

IUPAC3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2F)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H41FN4/c1-46(2,3)33-22-25-40-37(28-33)38-29-34(47(4,5)6)23-26-41(38)52(40)42-27-32(35-19-13-14-20-39(35)48)21-24-36(42)45-50-43(30-15-9-7-10-16-30)49-44(51-45)31-17-11-8-12-18-31/h7-29H,1-6H3
InChIKeyQNXIQPGRZVZFFW-UHFFFAOYSA-N
MW680.87 g/mol
LogP12.37
Rot. Bonds5

About 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole

3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole (PubChem CID 138549530) has the molecular formula C47H41FN4 and a molecular weight of 680.87 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
PubChem CID138549530
Molecular FormulaC47H41FN4
Molecular Weight680.87 g/mol
Exact Mass680.33
IUPAC Name3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2F)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H41FN4/c1-46(2,3)33-22-25-40-37(28-33)38-29-34(47(4,5)6)23-26-41(38)52(40)42-27-32(35-19-13-14-20-39(35)48)21-24-36(42)45-50-43(30-15-9-7-10-16-30)49-44(51-45)31-17-11-8-12-18-31/h7-29H,1-6H3
InChIKeyQNXIQPGRZVZFFW-UHFFFAOYSA-N
XLogP12.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.87
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-fluorophenyl)phenyl]carbazole
CID 138549503
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 138486384
3,6-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]carbazole
CID 142555883
2,7-ditert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]carbazole
CID 138549431
2-tert-butyl-9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138565680
3-[2,4-bis(trifluoromethyl)phenyl]-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
CID 138549374
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]-3-(4-methylphenyl)carbazole
CID 138549621
9-[5-(2,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138565721
3-tert-butyl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 142543965
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903241
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 142543888
3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138565626

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole (CID 138549530) is 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccccc2F)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole?
The InChIKey is QNXIQPGRZVZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41FN4/c1-46(2,3)33-22-25-40-37(28-33)38-29-34(47(4,5)6)23-26-41(38)52(40)42-27-32(35-19-13-14-20-39(35)48)21-24-36(42)45-50-43(30-15-9-7-10-16-30)49-44(51-45)31-17-11-8-12-18-31/h7-29H,1-6H3.
What are the key properties of 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole?
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole has a molecular weight of 680.87 g/mol, XLogP of 12.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole is sourced from PubChem (CID 138549530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).