2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C31H45BO2 — CID 71446323

IUPAC2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCc1ccc2c(c1)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C31H45BO2/c1-6-7-8-9-10-11-12-13-14-15-16-24-17-19-28-25(21-24)22-26-23-27(18-20-29(26)28)32-33-30(2,3)31(4,5)34-32/h17-21,23H,6-16,22H2,1-5H3
InChIKeyBVUGDJVCZUCYHL-UHFFFAOYSA-N
MW460.51 g/mol
LogP8.02
Rot. Bonds12

About 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 71446323) has the molecular formula C31H45BO2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID71446323
Molecular FormulaC31H45BO2
Molecular Weight460.51 g/mol
Exact Mass460.35
IUPAC Name2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCCCc1ccc2c(c1)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2
InChIInChI=1S/C31H45BO2/c1-6-7-8-9-10-11-12-13-14-15-16-24-17-19-28-25(21-24)22-26-23-27(18-20-29(26)28)32-33-30(2,3)31(4,5)34-32/h17-21,23H,6-16,22H2,1-5H3
InChIKeyBVUGDJVCZUCYHL-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

CID 123510218
CID 123510218
4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
CID 140887341
2-[9-(3-hexyl-5-methylphenyl)-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123351004
2-[9,9-bis[3-(3-hexylphenyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71006632
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
CID 163431585
CID 163431585
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 178088787
2-[7-hexyl-3-[6-hexyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123531502
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
4-N-(4-fluorophenyl)-4-N-(4-hexylphenyl)-1-N,1-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,4-diamine
CID 162474758

Frequently Asked Questions

What is the IUPAC name of 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 71446323) is 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCCCc1ccc2c(c1)Cc1cc(B3OC(C)(C)C(C)(C)O3)ccc1-2.
What is the InChIKey of 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BVUGDJVCZUCYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45BO2/c1-6-7-8-9-10-11-12-13-14-15-16-24-17-19-28-25(21-24)22-26-23-27(18-20-29(26)28)32-33-30(2,3)31(4,5)34-32/h17-21,23H,6-16,22H2,1-5H3.
What are the key properties of 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 460.51 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 71446323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).