2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole

C27H28N2S — CID 132916412

IUPAC2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4nc5ccccc5s4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C27H28N2S/c1-26(2,3)16-11-12-21-18(13-16)19-14-17(27(4,5)6)15-20(24(19)28-21)25-29-22-9-7-8-10-23(22)30-25/h7-15,28H,1-6H3
InChIKeyDYLCXXQZDVWYIV-UHFFFAOYSA-N
MW412.60 g/mol
LogP8.19
Rot. Bonds1

About 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole

2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole (PubChem CID 132916412) has the molecular formula C27H28N2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
PubChem CID132916412
Molecular FormulaC27H28N2S
Molecular Weight412.60 g/mol
Exact Mass412.20
IUPAC Name2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
SMILESCC(C)(C)c1ccc2[nH]c3c(-c4nc5ccccc5s4)cc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C27H28N2S/c1-26(2,3)16-11-12-21-18(13-16)19-14-17(27(4,5)6)15-20(24(19)28-21)25-29-22-9-7-8-10-23(22)30-25/h7-15,28H,1-6H3
InChIKeyDYLCXXQZDVWYIV-UHFFFAOYSA-N
XLogP8.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
CID 2512502
3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
CID 166084575
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2-[5-(9H-carbazol-1-yl)-2-methoxyphenyl]-1,3-benzothiazole
CID 141250783
2-(1,3-benzothiazol-2-yl)-4-(9H-carbazol-1-yl)phenol
CID 141250779
[2-(1,3-benzothiazol-2-yl)-3,6-ditert-butylcarbazol-9-yl]-diphenylborane
CID 132574710
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-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
14,29-ditert-butyl-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
CID 10506109
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole (CID 132916412) is 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole is CC(C)(C)c1ccc2[nH]c3c(-c4nc5ccccc5s4)cc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole?
The InChIKey is DYLCXXQZDVWYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S/c1-26(2,3)16-11-12-21-18(13-16)19-14-17(27(4,5)6)15-20(24(19)28-21)25-29-22-9-7-8-10-23(22)30-25/h7-15,28H,1-6H3.
What are the key properties of 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole?
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole has a molecular weight of 412.60 g/mol, XLogP of 8.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 132916412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).