1-bromo-9,9-bis(1-bromohexyl)fluorene

C25H31Br3 — CID 141422780

IUPAC1-bromo-9,9-bis(1-bromohexyl)fluorene
SMILESCCCCCC(Br)C1(C(Br)CCCCC)c2ccccc2-c2cccc(Br)c21
InChIInChI=1S/C25H31Br3/c1-3-5-7-16-22(27)25(23(28)17-8-6-4-2)20-14-10-9-12-18(20)19-13-11-15-21(26)24(19)25/h9-15,22-23H,3-8,16-17H2,1-2H3
InChIKeyPMURKARKQVHTOM-UHFFFAOYSA-N
MW571.24 g/mol
LogP9.40
Rot. Bonds10

About 1-bromo-9,9-bis(1-bromohexyl)fluorene

1-bromo-9,9-bis(1-bromohexyl)fluorene (PubChem CID 141422780) has the molecular formula C25H31Br3 and a molecular weight of 571.24 g/mol. Its IUPAC name is 1-bromo-9,9-bis(1-bromohexyl)fluorene.

Molecular Properties

Compound Name1-bromo-9,9-bis(1-bromohexyl)fluorene
PubChem CID141422780
Molecular FormulaC25H31Br3
Molecular Weight571.24 g/mol
Exact Mass568.00
IUPAC Name1-bromo-9,9-bis(1-bromohexyl)fluorene
SMILESCCCCCC(Br)C1(C(Br)CCCCC)c2ccccc2-c2cccc(Br)c21
InChIInChI=1S/C25H31Br3/c1-3-5-7-16-22(27)25(23(28)17-8-6-4-2)20-14-10-9-12-18(20)19-13-11-15-21(26)24(19)25/h9-15,22-23H,3-8,16-17H2,1-2H3
InChIKeyPMURKARKQVHTOM-UHFFFAOYSA-N
XLogP9.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.24
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-9-(3,5-dihexylphenyl)fluoren-9-ol
CID 174692034
1-bromo-9,9-bis(3-methylbutyl)fluorene
CID 69230197
9-prop-2-enyl-9-tridecan-2-ylfluorene
CID 91582578
1-bromo-2-heptan-2-ylbenzene
CID 59216916
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
CID 141442960
1-(2-bromophenyl)sulfanylheptan-2-ol
CID 66144629
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-bromo-2-(1-bromooctan-2-yl)benzene
CID 79454494

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9,9-bis(1-bromohexyl)fluorene?
The IUPAC name of 1-bromo-9,9-bis(1-bromohexyl)fluorene (CID 141422780) is 1-bromo-9,9-bis(1-bromohexyl)fluorene.
What is the SMILES notation for 1-bromo-9,9-bis(1-bromohexyl)fluorene?
The canonical SMILES for 1-bromo-9,9-bis(1-bromohexyl)fluorene is CCCCCC(Br)C1(C(Br)CCCCC)c2ccccc2-c2cccc(Br)c21.
What is the InChIKey of 1-bromo-9,9-bis(1-bromohexyl)fluorene?
The InChIKey is PMURKARKQVHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Br3/c1-3-5-7-16-22(27)25(23(28)17-8-6-4-2)20-14-10-9-12-18(20)19-13-11-15-21(26)24(19)25/h9-15,22-23H,3-8,16-17H2,1-2H3.
What are the key properties of 1-bromo-9,9-bis(1-bromohexyl)fluorene?
1-bromo-9,9-bis(1-bromohexyl)fluorene has a molecular weight of 571.24 g/mol, XLogP of 9.40, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9,9-bis(1-bromohexyl)fluorene is sourced from PubChem (CID 141422780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).