8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole

C27H17BrS — CID 144856808

IUPAC8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole
SMILESBrc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1sc3ccccc3c1-2
InChIInChI=1S/C27H17BrS/c28-20-15-16-21-23(17-20)27(18-9-3-1-4-10-18,19-11-5-2-6-12-19)26-25(21)22-13-7-8-14-24(22)29-26/h1-17H
InChIKeyIHYAYSOPUBKJTF-UHFFFAOYSA-N
MW453.40 g/mol
LogP8.03
Rot. Bonds2

About 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole

8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole (PubChem CID 144856808) has the molecular formula C27H17BrS and a molecular weight of 453.40 g/mol. Its IUPAC name is 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole.

Molecular Properties

Compound Name8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole
PubChem CID144856808
Molecular FormulaC27H17BrS
Molecular Weight453.40 g/mol
Exact Mass452.02
IUPAC Name8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole
SMILESBrc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1sc3ccccc3c1-2
InChIInChI=1S/C27H17BrS/c28-20-15-16-21-23(17-20)27(18-9-3-1-4-10-18,19-11-5-2-6-12-19)26-25(21)22-13-7-8-14-24(22)29-26/h1-17H
InChIKeyIHYAYSOPUBKJTF-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-bromophenyl)-N,6,6-triphenylindeno[2,1-b][1]benzothiol-8-amine
CID 144856787
(9S)-2-N-(9,9-diphenylfluoren-2-yl)-2-N,8-N',8-N'-triphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134533543
spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 134529610
9-bromo-4-fluoro-7,7-diphenylbenzo[c]fluorene
CID 140964009
1-N,1-N,4-N-triphenyl-4-N-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2-ylbenzene-1,4-diamine
CID 134551493
11'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 130463583
2-N-phenyl-2-N,8-N',8-N'-tris(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529798
4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-8'-ylphenyl)pyrimidine
CID 134529499
6,6-dimethyl-N-phenylindeno[2,1-b][1]benzothiol-8-amine
CID 144856794
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
7-bromo-N,N,9,9-tetraphenylfluoren-2-amine
CID 118632342

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole?
The IUPAC name of 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole (CID 144856808) is 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole.
What is the SMILES notation for 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole?
The canonical SMILES for 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole is Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1sc3ccccc3c1-2.
What is the InChIKey of 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole?
The InChIKey is IHYAYSOPUBKJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrS/c28-20-15-16-21-23(17-20)27(18-9-3-1-4-10-18,19-11-5-2-6-12-19)26-25(21)22-13-7-8-14-24(22)29-26/h1-17H.
What are the key properties of 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole?
8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole has a molecular weight of 453.40 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6,6-diphenylindeno[2,1-b][1]benzothiole is sourced from PubChem (CID 144856808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).