1-bromo-3,6-ditert-butyl-9H-fluorene

C21H25Br — CID 152720081

IUPAC1-bromo-3,6-ditert-butyl-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(Br)c1C2
InChIInChI=1S/C21H25Br/c1-20(2,3)14-8-7-13-9-18-17(16(13)10-14)11-15(12-19(18)22)21(4,5)6/h7-8,10-12H,9H2,1-6H3
InChIKeyZVLBDIXNVKIPCN-UHFFFAOYSA-N
MW357.34 g/mol
LogP6.62
Rot. Bonds

About 1-bromo-3,6-ditert-butyl-9H-fluorene

1-bromo-3,6-ditert-butyl-9H-fluorene (PubChem CID 152720081) has the molecular formula C21H25Br and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-bromo-3,6-ditert-butyl-9H-fluorene.

Molecular Properties

Compound Name1-bromo-3,6-ditert-butyl-9H-fluorene
PubChem CID152720081
Molecular FormulaC21H25Br
Molecular Weight357.34 g/mol
Exact Mass356.11
IUPAC Name1-bromo-3,6-ditert-butyl-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(Br)c1C2
InChIInChI=1S/C21H25Br/c1-20(2,3)14-8-7-13-9-18-17(16(13)10-14)11-15(12-19(18)22)21(4,5)6/h7-8,10-12H,9H2,1-6H3
InChIKeyZVLBDIXNVKIPCN-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,6-ditert-butyl-9H-fluorene?
The IUPAC name of 1-bromo-3,6-ditert-butyl-9H-fluorene (CID 152720081) is 1-bromo-3,6-ditert-butyl-9H-fluorene.
What is the SMILES notation for 1-bromo-3,6-ditert-butyl-9H-fluorene?
The canonical SMILES for 1-bromo-3,6-ditert-butyl-9H-fluorene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc(Br)c1C2.
What is the InChIKey of 1-bromo-3,6-ditert-butyl-9H-fluorene?
The InChIKey is ZVLBDIXNVKIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br/c1-20(2,3)14-8-7-13-9-18-17(16(13)10-14)11-15(12-19(18)22)21(4,5)6/h7-8,10-12H,9H2,1-6H3.
What are the key properties of 1-bromo-3,6-ditert-butyl-9H-fluorene?
1-bromo-3,6-ditert-butyl-9H-fluorene has a molecular weight of 357.34 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,6-ditert-butyl-9H-fluorene is sourced from PubChem (CID 152720081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).