2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C41H64B2O4 — CID 141374528

IUPAC2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C41H64B2O4/c1-11-13-15-17-19-23-29-41(30-24-20-18-16-14-12-2)33-26-22-21-25-31(33)32-27-28-34(42-44-37(3,4)38(5,6)45-42)36(35(32)41)43-46-39(7,8)40(9,10)47-43/h21-22,25-28H,11-20,23-24,29-30H2,1-10H3
InChIKeyMKMQYPQDLJZDOR-UHFFFAOYSA-N
MW642.58 g/mol
LogP10.05
Rot. Bonds16

About 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 141374528) has the molecular formula C41H64B2O4 and a molecular weight of 642.58 g/mol. Its IUPAC name is 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID141374528
Molecular FormulaC41H64B2O4
Molecular Weight642.58 g/mol
Exact Mass642.50
IUPAC Name2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C41H64B2O4/c1-11-13-15-17-19-23-29-41(30-24-20-18-16-14-12-2)33-26-22-21-25-31(33)32-27-28-34(42-44-37(3,4)38(5,6)45-42)36(35(32)41)43-46-39(7,8)40(9,10)47-43/h21-22,25-28H,11-20,23-24,29-30H2,1-10H3
InChIKeyMKMQYPQDLJZDOR-UHFFFAOYSA-N
XLogP10.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 510.05
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'}

Analyze 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 90075483
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
2-bromo-9,9-dihexylfluorene
CID 18674600
2-ethynyl-9,9-dioctylfluorene
CID 18442166

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 141374528) is 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)c(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MKMQYPQDLJZDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64B2O4/c1-11-13-15-17-19-23-29-41(30-24-20-18-16-14-12-2)33-26-22-21-25-31(33)32-27-28-34(42-44-37(3,4)38(5,6)45-42)36(35(32)41)43-46-39(7,8)40(9,10)47-43/h21-22,25-28H,11-20,23-24,29-30H2,1-10H3.
What are the key properties of 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 642.58 g/mol, XLogP of 10.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 141374528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).