4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole

C26H24Br2S — CID 87245352

IUPAC4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=Cc2c(Br)cccc2C1CCC1=C(C)C=C2C1=CC1SC(C)=C(C)C1=C2Br
InChIInChI=1S/C26H24Br2S/c1-13-10-21-19(6-5-7-23(21)27)17(13)8-9-18-14(2)11-22-20(18)12-24-25(26(22)28)15(3)16(4)29-24/h5-7,10-12,17,24H,8-9H2,1-4H3
InChIKeyRZJJPTGJCVVGRM-UHFFFAOYSA-N
MW528.35 g/mol
LogP8.98
Rot. Bonds3

About 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole

4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole (PubChem CID 87245352) has the molecular formula C26H24Br2S and a molecular weight of 528.35 g/mol. Its IUPAC name is 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole.

Molecular Properties

Compound Name4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole
PubChem CID87245352
Molecular FormulaC26H24Br2S
Molecular Weight528.35 g/mol
Exact Mass526.00
IUPAC Name4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole
SMILESCC1=Cc2c(Br)cccc2C1CCC1=C(C)C=C2C1=CC1SC(C)=C(C)C1=C2Br
InChIInChI=1S/C26H24Br2S/c1-13-10-21-19(6-5-7-23(21)27)17(13)8-9-18-14(2)11-22-20(18)12-24-25(26(22)28)15(3)16(4)29-24/h5-7,10-12,17,24H,8-9H2,1-4H3
InChIKeyRZJJPTGJCVVGRM-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
The IUPAC name of 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole (CID 87245352) is 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole.
What is the SMILES notation for 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
The canonical SMILES for 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole is CC1=Cc2c(Br)cccc2C1CCC1=C(C)C=C2C1=CC1SC(C)=C(C)C1=C2Br.
What is the InChIKey of 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
The InChIKey is RZJJPTGJCVVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2S/c1-13-10-21-19(6-5-7-23(21)27)17(13)8-9-18-14(2)11-22-20(18)12-24-25(26(22)28)15(3)16(4)29-24/h5-7,10-12,17,24H,8-9H2,1-4H3.
What are the key properties of 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole?
4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole has a molecular weight of 528.35 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-[2-(4-bromo-2-methyl-1H-inden-1-yl)ethyl]-2,3,6-trimethyl-8aH-cyclopenta[f][1]benzothiole is sourced from PubChem (CID 87245352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).