4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine

C33H30F3N3S — CID 154634203

IUPAC4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4nnc(-c5cccc(C(F)(F)F)c5)c5sccc45)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C33H30F3N3S/c1-31(2,3)19-10-11-26-23(15-19)24-16-21(32(4,5)6)17-25(28(24)37-26)29-22-12-13-40-30(22)27(38-39-29)18-8-7-9-20(14-18)33(34,35)36/h7-17,37H,1-6H3
InChIKeySWTUYKZMZUKXDK-UHFFFAOYSA-N
MW557.69 g/mol
LogP10.27
Rot. Bonds2

About 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine

4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine (PubChem CID 154634203) has the molecular formula C33H30F3N3S and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine.

Molecular Properties

Compound Name4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
PubChem CID154634203
Molecular FormulaC33H30F3N3S
Molecular Weight557.69 g/mol
Exact Mass557.21
IUPAC Name4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4nnc(-c5cccc(C(F)(F)F)c5)c5sccc45)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C33H30F3N3S/c1-31(2,3)19-10-11-26-23(15-19)24-16-21(32(4,5)6)17-25(28(24)37-26)29-22-12-13-40-30(22)27(38-39-29)18-8-7-9-20(14-18)33(34,35)36/h7-17,37H,1-6H3
InChIKeySWTUYKZMZUKXDK-UHFFFAOYSA-N
XLogP10.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-ditert-butyl-1-[4-(3,5-ditert-butylphenyl)-6-[3-(2-pyridin-2-ylpropan-2-yl)phenyl]-2-pyridinyl]-9H-carbazole
CID 140854114
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
CID 166084575
3,6-ditert-butyl-1-[1-tert-butyl-4-(3-isoquinolin-3-ylphenyl)benzimidazol-2-yl]-9H-carbazole
CID 140934271
1-[3-[2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1-methylbenzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934467
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
7-tert-butyl-9-[6-(3,6-ditert-butyl-9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]benzo[h]quinoline
CID 140854154
3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
CID 176642568
1-[3-[1-tert-butyl-2-(3,6-ditert-butyl-9H-carbazol-1-yl)benzimidazol-4-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 140934401
5-chloro-2,3-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134617505

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The IUPAC name of 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine (CID 154634203) is 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine.
What is the SMILES notation for 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The canonical SMILES for 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine is CC(C)(C)c1ccc2[nH]c3c(-c4nnc(-c5cccc(C(F)(F)F)c5)c5sccc45)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The InChIKey is SWTUYKZMZUKXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3S/c1-31(2,3)19-10-11-26-23(15-19)24-16-21(32(4,5)6)17-25(28(24)37-26)29-22-12-13-40-30(22)27(38-39-29)18-8-7-9-20(14-18)33(34,35)36/h7-17,37H,1-6H3.
What are the key properties of 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine has a molecular weight of 557.69 g/mol, XLogP of 10.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine is sourced from PubChem (CID 154634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).