2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene

C40H51Br2FO — CID 156697534

IUPAC2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(C=C2c3cc(Br)ccc3-c3ccc(Br)cc32)c(F)c1
InChIInChI=1S/C40H51Br2FO/c1-3-5-7-9-11-12-14-16-18-30(17-15-13-10-8-6-4-2)29-44-34-22-19-31(40(43)28-34)25-37-38-26-32(41)20-23-35(38)36-24-21-33(42)27-39(36)37/h19-28,30H,3-18,29H2,1-2H3
InChIKeyIZXYSPIKKWMMQE-UHFFFAOYSA-N
MW726.65 g/mol
LogP14.20
Rot. Bonds20

About 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene

2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene (PubChem CID 156697534) has the molecular formula C40H51Br2FO and a molecular weight of 726.65 g/mol. Its IUPAC name is 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene
PubChem CID156697534
Molecular FormulaC40H51Br2FO
Molecular Weight726.65 g/mol
Exact Mass724.23
IUPAC Name2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(C=C2c3cc(Br)ccc3-c3ccc(Br)cc32)c(F)c1
InChIInChI=1S/C40H51Br2FO/c1-3-5-7-9-11-12-14-16-18-30(17-15-13-10-8-6-4-2)29-44-34-22-19-31(40(43)28-34)25-37-38-26-32(41)20-23-35(38)36-24-21-33(42)27-39(36)37/h19-28,30H,3-18,29H2,1-2H3
InChIKeyIZXYSPIKKWMMQE-UHFFFAOYSA-N
XLogP14.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.65
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-fluoro-1-(4-octoxyphenyl)benzene
CID 1715664
4-Bromo-2-fluoro-4'-hexyloxy-biphenyl
CID 20096786
4-Bromo-4'-butoxy-2-fluoro-biphenyl
CID 20184175
1-bromo-4-[(Z)-2-fluoro-3-(4-methoxyphenyl)-1-phenylprop-2-enyl]benzene
CID 177852477
5-Bromo-1-(fluoromethyl)-3-methyl-2-(4-phenylmethoxyphenyl)benzene
CID 177853273
2,6-Dibromo-4,4-bis(4-((2-ethylhexyl)oxy)phenyl)-4h-cyclopenta[def]phenanthrene
CID 102028757
2,7-Dibromo-4-(octyloxy)-9,9-diphenyl-fluorene
CID 102228343
2,7-Dibromo-9-(4-(octyloxy)phenyl)-fluorene
CID 129825439
2-Bromo-9-(4-butoxyphenyl)-9-fluorenol
CID 154574244
2-Bromo-9,9-bis(4-butoxyphenyl)-fluorene
CID 154574400
3-Fluoro-4-octoxy-4'-bromo-2'-fluorobiphenyl
CID 10524852
4'-Bromo-2,3-difluoro-4-octoxybiphenyl
CID 10620805

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene?
The IUPAC name of 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene (CID 156697534) is 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene.
What is the SMILES notation for 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene?
The canonical SMILES for 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene is CCCCCCCCCCC(CCCCCCCC)COc1ccc(C=C2c3cc(Br)ccc3-c3ccc(Br)cc32)c(F)c1.
What is the InChIKey of 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene?
The InChIKey is IZXYSPIKKWMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51Br2FO/c1-3-5-7-9-11-12-14-16-18-30(17-15-13-10-8-6-4-2)29-44-34-22-19-31(40(43)28-34)25-37-38-26-32(41)20-23-35(38)36-24-21-33(42)27-39(36)37/h19-28,30H,3-18,29H2,1-2H3.
What are the key properties of 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene?
2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene has a molecular weight of 726.65 g/mol, XLogP of 14.20, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-[[2-fluoro-4-(2-octyldodecoxy)phenyl]methylidene]fluorene is sourced from PubChem (CID 156697534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).