2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole

C26H24Br2S — CID 67040064

IUPAC2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole
SMILESCC1=Cc2c(Br)cccc2C1C(C)(C)C1=C(C)Cc2c1cc1sc(Br)cc1c2C
InChIInChI=1S/C26H24Br2S/c1-13-9-17-15(3)18-12-23(28)29-22(18)11-20(17)25(13)26(4,5)24-14(2)10-19-16(24)7-6-8-21(19)27/h6-8,10-12,24H,9H2,1-5H3
InChIKeyMLBRQZLROWBKFI-UHFFFAOYSA-N
MW528.35 g/mol
LogP9.29
Rot. Bonds2

About 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole

2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole (PubChem CID 67040064) has the molecular formula C26H24Br2S and a molecular weight of 528.35 g/mol. Its IUPAC name is 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole.

Molecular Properties

Compound Name2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole
PubChem CID67040064
Molecular FormulaC26H24Br2S
Molecular Weight528.35 g/mol
Exact Mass526.00
IUPAC Name2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole
SMILESCC1=Cc2c(Br)cccc2C1C(C)(C)C1=C(C)Cc2c1cc1sc(Br)cc1c2C
InChIInChI=1S/C26H24Br2S/c1-13-9-17-15(3)18-12-23(28)29-22(18)11-20(17)25(13)26(4,5)24-14(2)10-19-16(24)7-6-8-21(19)27/h6-8,10-12,24H,9H2,1-5H3
InChIKeyMLBRQZLROWBKFI-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole?
The IUPAC name of 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole (CID 67040064) is 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole.
What is the SMILES notation for 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole?
The canonical SMILES for 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole is CC1=Cc2c(Br)cccc2C1C(C)(C)C1=C(C)Cc2c1cc1sc(Br)cc1c2C.
What is the InChIKey of 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole?
The InChIKey is MLBRQZLROWBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2S/c1-13-9-17-15(3)18-12-23(28)29-22(18)11-20(17)25(13)26(4,5)24-14(2)10-19-16(24)7-6-8-21(19)27/h6-8,10-12,24H,9H2,1-5H3.
What are the key properties of 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole?
2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole has a molecular weight of 528.35 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)propan-2-yl]-4,6-dimethyl-5H-cyclopenta[f][1]benzothiole is sourced from PubChem (CID 67040064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).