3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole

C26H26Cl2FN — CID 166084575

IUPAC3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4cc(Cl)cc(F)c4Cl)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C26H26Cl2FN/c1-25(2,3)14-7-8-22-17(9-14)19-10-15(26(4,5)6)11-20(24(19)30-22)18-12-16(27)13-21(29)23(18)28/h7-13,30H,1-6H3
InChIKeyCOVIVJKYNNWPEG-UHFFFAOYSA-N
MW442.41 g/mol
LogP9.03
Rot. Bonds1

About 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole

3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole (PubChem CID 166084575) has the molecular formula C26H26Cl2FN and a molecular weight of 442.41 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
PubChem CID166084575
Molecular FormulaC26H26Cl2FN
Molecular Weight442.41 g/mol
Exact Mass441.14
IUPAC Name3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4cc(Cl)cc(F)c4Cl)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C26H26Cl2FN/c1-25(2,3)14-7-8-22-17(9-14)19-10-15(26(4,5)6)11-20(24(19)30-22)18-12-16(27)13-21(29)23(18)28/h7-13,30H,1-6H3
InChIKeyCOVIVJKYNNWPEG-UHFFFAOYSA-N
XLogP9.03
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
3,6-ditert-butyl-1-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-9H-carbazole
CID 175403765
CID 171749653
CID 171749653
CID 171749711
CID 171749711
butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium
CID 176899557
4-tert-butyl-2-(4-chlorophenyl)-1-fluorobenzene
CID 58049394
6,12-dibromo-2,8-ditert-butyl-5,11-dihydroindolo[3,2-b]carbazole
CID 166453411
4-tert-butyl-2-(2-chlorophenyl)-1-fluorobenzene
CID 58049383
2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol
CID 176915896
4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 154634203
4-tert-butyl-1-fluoro-2-(2-fluorophenyl)benzene
CID 58049398

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole?
The IUPAC name of 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole (CID 166084575) is 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole.
What is the SMILES notation for 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole?
The canonical SMILES for 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole is CC(C)(C)c1ccc2[nH]c3c(-c4cc(Cl)cc(F)c4Cl)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole?
The InChIKey is COVIVJKYNNWPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN/c1-25(2,3)14-7-8-22-17(9-14)19-10-15(26(4,5)6)11-20(24(19)30-22)18-12-16(27)13-21(29)23(18)28/h7-13,30H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole?
3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole has a molecular weight of 442.41 g/mol, XLogP of 9.03, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole is sourced from PubChem (CID 166084575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).