2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene

C28H31Br — CID 129263040

IUPAC2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
SMILESCCCCCCc1cc(C)cc(C2(C)c3cc(C)ccc3-c3ccc(Br)cc32)c1
InChIInChI=1S/C28H31Br/c1-5-6-7-8-9-21-14-20(3)15-22(17-21)28(4)26-16-19(2)10-12-24(26)25-13-11-23(29)18-27(25)28/h10-18H,5-9H2,1-4H3
InChIKeyBXQODBQACNJXGG-UHFFFAOYSA-N
MW447.46 g/mol
LogP8.52
Rot. Bonds6

About 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene

2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene (PubChem CID 129263040) has the molecular formula C28H31Br and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene.

Molecular Properties

Compound Name2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
PubChem CID129263040
Molecular FormulaC28H31Br
Molecular Weight447.46 g/mol
Exact Mass446.16
IUPAC Name2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
SMILESCCCCCCc1cc(C)cc(C2(C)c3cc(C)ccc3-c3ccc(Br)cc32)c1
InChIInChI=1S/C28H31Br/c1-5-6-7-8-9-21-14-20(3)15-22(17-21)28(4)26-16-19(2)10-12-24(26)25-13-11-23(29)18-27(25)28/h10-18H,5-9H2,1-4H3
InChIKeyBXQODBQACNJXGG-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,7-dibromo-9-(3-hexyl-5-methylphenyl)fluoren-9-ol
CID 134368344
2-[9-(3-hexyl-5-methylphenyl)-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123351004
2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
CID 90191586
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-butyl-2,6-dimethylphenyl)-9-(3,5-dimethylphenyl)-9-methylfluorene-2,7-diamine
CID 134392992
2-bromo-7-hexyl-9,9-dimethylfluorene
CID 130398311
5-bromo-2-[9-(3,5-dihexylphenyl)-9-methylfluoren-2-yl]pyridine
CID 122679741
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168
2,7-dibromo-9-methyl-9-(3-methylphenyl)fluorene
CID 129015680
1,4-dihexyl-2,5-dimethylbenzene;2,7-dimethyl-9,9-bis(4-octylphenyl)fluorene
CID 159632047
CID 158673477
CID 158673477
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
3,6-dibutyl-2,7,9-trimethyl-9-(3-methylphenyl)fluorene;3,6-diethyl-2,7,9-trimethyl-9-(3-methylphenyl)fluorene;9-(3,5-dimethylphenyl)-2,3,7,9-tetramethylfluorene;2,3,6,7,9-pentamethyl-9-(3-methylphenyl)fluorene;2,3,7,9-tetramethyl-9-(3-methylphenyl)fluorene
CID 158048034

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene?
The IUPAC name of 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene (CID 129263040) is 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene.
What is the SMILES notation for 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene?
The canonical SMILES for 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene is CCCCCCc1cc(C)cc(C2(C)c3cc(C)ccc3-c3ccc(Br)cc32)c1.
What is the InChIKey of 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene?
The InChIKey is BXQODBQACNJXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Br/c1-5-6-7-8-9-21-14-20(3)15-22(17-21)28(4)26-16-19(2)10-12-24(26)25-13-11-23(29)18-27(25)28/h10-18H,5-9H2,1-4H3.
What are the key properties of 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene?
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene has a molecular weight of 447.46 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene is sourced from PubChem (CID 129263040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).