2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C46H66B2O4 — CID 90270791

IUPAC2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCc1cc(CCCCCC)cc(C2(C)c3cc(B4OC(C)(C)C(C)(C)O4)c(C)cc3-c3cc(C)c(B4OC(C)(C)C(C)(C)O4)cc32)c1
InChIInChI=1S/C46H66B2O4/c1-14-16-18-20-22-33-26-34(23-21-19-17-15-2)28-35(27-33)46(13)38-29-40(47-49-42(5,6)43(7,8)50-47)31(3)24-36(38)37-25-32(4)41(30-39(37)46)48-51-44(9,10)45(11,12)52-48/h24-30H,14-23H2,1-13H3
InChIKeyUPDQIPBKZDNTIX-UHFFFAOYSA-N
MW704.65 g/mol
LogP10.48
Rot. Bonds13

About 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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 90270791) has the molecular formula C46H66B2O4 and a molecular weight of 704.65 g/mol. Its IUPAC name is 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID90270791
Molecular FormulaC46H66B2O4
Molecular Weight704.65 g/mol
Exact Mass704.51
IUPAC Name2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCc1cc(CCCCCC)cc(C2(C)c3cc(B4OC(C)(C)C(C)(C)O4)c(C)cc3-c3cc(C)c(B4OC(C)(C)C(C)(C)O4)cc32)c1
InChIInChI=1S/C46H66B2O4/c1-14-16-18-20-22-33-26-34(23-21-19-17-15-2)28-35(27-33)46(13)38-29-40(47-49-42(5,6)43(7,8)50-47)31(3)24-36(38)37-25-32(4)41(30-39(37)46)48-51-44(9,10)45(11,12)52-48/h24-30H,14-23H2,1-13H3
InChIKeyUPDQIPBKZDNTIX-UHFFFAOYSA-N
XLogP10.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 510.48
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-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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

2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
CID 90191586
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
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
CID 158673477
CID 158673477
1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 145332549
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
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181

Frequently Asked Questions

What is the IUPAC name of 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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-(3,5-dihexylphenyl)-3,6,9-trimethyl-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 90270791) is 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCc1cc(CCCCCC)cc(C2(C)c3cc(B4OC(C)(C)C(C)(C)O4)c(C)cc3-c3cc(C)c(B4OC(C)(C)C(C)(C)O4)cc32)c1.
What is the InChIKey of 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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 UPDQIPBKZDNTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66B2O4/c1-14-16-18-20-22-33-26-34(23-21-19-17-15-2)28-35(27-33)46(13)38-29-40(47-49-42(5,6)43(7,8)50-47)31(3)24-36(38)37-25-32(4)41(30-39(37)46)48-51-44(9,10)45(11,12)52-48/h24-30H,14-23H2,1-13H3.
What are the key properties of 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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 704.65 g/mol, XLogP of 10.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(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 90270791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).