2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane

C31H44B2O4 — CID 3591168

IUPAC2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
SMILESCCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21
InChIInChI=1S/C31H44B2O4/c1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33/h13-16,23-24H,3-12,17-22H2,1-2H3
InChIKeySHZXKQJLRLVYGP-UHFFFAOYSA-N
MW502.31 g/mol
LogP6.16
Rot. Bonds12

About 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane

2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane (PubChem CID 3591168) has the molecular formula C31H44B2O4 and a molecular weight of 502.31 g/mol. Its IUPAC name is 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
PubChem CID3591168
Molecular FormulaC31H44B2O4
Molecular Weight502.31 g/mol
Exact Mass502.34
IUPAC Name2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
SMILESCCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21
InChIInChI=1S/C31H44B2O4/c1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33/h13-16,23-24H,3-12,17-22H2,1-2H3
InChIKeySHZXKQJLRLVYGP-UHFFFAOYSA-N
XLogP6.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane;methane;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]
CID 158700493
2,5-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-3,4-dihexylthiophene;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborolane
CID 161059339
2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-(9,9-dihexylfluoren-2-yl)-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 102482421
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
2-[9,9-dihexyl-7-(3,3,4,4-tetramethyloxaboretan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyloxaborolane
CID 143047765
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid
CID 161208759
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
chloro-[7-[chloro(dimethyl)silyl]-9,9-dihexylfluoren-2-yl]-dimethylsilane
CID 132918715
2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
CID 163954721
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
CID 101466054
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane?
The IUPAC name of 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane (CID 3591168) is 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane is CCCCCCC1(CCCCCC)c2cc(B3OCCCO3)ccc2-c2ccc(B3OCCCO3)cc21.
What is the InChIKey of 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane?
The InChIKey is SHZXKQJLRLVYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44B2O4/c1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33/h13-16,23-24H,3-12,17-22H2,1-2H3.
What are the key properties of 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane?
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane has a molecular weight of 502.31 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane is sourced from PubChem (CID 3591168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).