3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene

C27H19BrS — CID 130250823

IUPAC3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)sc3cc(Br)ccc34)cc21
InChIInChI=1S/C27H19BrS/c1-27(2)23-6-4-3-5-19(23)20-10-7-16(13-24(20)27)17-8-11-21-22-12-9-18(28)15-26(22)29-25(21)14-17/h3-15H,1-2H3
InChIKeyJWVQYEBLTXDQPE-UHFFFAOYSA-N
MW455.42 g/mol
LogP8.79
Rot. Bonds1

About 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene

3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene (PubChem CID 130250823) has the molecular formula C27H19BrS and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene.

Molecular Properties

Compound Name3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
PubChem CID130250823
Molecular FormulaC27H19BrS
Molecular Weight455.42 g/mol
Exact Mass454.04
IUPAC Name3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)sc3cc(Br)ccc34)cc21
InChIInChI=1S/C27H19BrS/c1-27(2)23-6-4-3-5-19(23)20-10-7-16(13-24(20)27)17-8-11-21-22-12-9-18(28)15-26(22)29-25(21)14-17/h3-15H,1-2H3
InChIKeyJWVQYEBLTXDQPE-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(7-naphthalen-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 176587952
2-(7-bromo-9,9-dimethylfluoren-2-yl)triphenylene
CID 171571856
2-[8-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 154624618
N-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 164724672
3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
CID 159086576
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 145144872

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
The IUPAC name of 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene (CID 130250823) is 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene.
What is the SMILES notation for 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
The canonical SMILES for 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)sc3cc(Br)ccc34)cc21.
What is the InChIKey of 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
The InChIKey is JWVQYEBLTXDQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrS/c1-27(2)23-6-4-3-5-19(23)20-10-7-16(13-24(20)27)17-8-11-21-22-12-9-18(28)15-26(22)29-25(21)14-17/h3-15H,1-2H3.
What are the key properties of 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene?
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene has a molecular weight of 455.42 g/mol, XLogP of 8.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene is sourced from PubChem (CID 130250823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).