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

C39H52B2O4 — CID 123351004

IUPAC2-[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
SMILESCCCCCCc1cc(C)cc(C2(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1
InChIInChI=1S/C39H52B2O4/c1-12-13-14-15-16-27-21-26(2)22-28(23-27)39(11)33-24-29(40-42-35(3,4)36(5,6)43-40)17-19-31(33)32-20-18-30(25-34(32)39)41-44-37(7,8)38(9,10)45-41/h17-25H,12-16H2,1-11H3
InChIKeyJGIONIHTPSXYDE-UHFFFAOYSA-N
MW606.47 g/mol
LogP8.05
Rot. Bonds8

About 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

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 (PubChem CID 123351004) has the molecular formula C39H52B2O4 and a molecular weight of 606.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123351004
Molecular FormulaC39H52B2O4
Molecular Weight606.47 g/mol
Exact Mass606.41
IUPAC Name2-[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
SMILESCCCCCCc1cc(C)cc(C2(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1
InChIInChI=1S/C39H52B2O4/c1-12-13-14-15-16-27-21-26(2)22-28(23-27)39(11)33-24-29(40-42-35(3,4)36(5,6)43-40)17-19-31(33)32-20-18-30(25-34(32)39)41-44-37(7,8)38(9,10)45-41/h17-25H,12-16H2,1-11H3
InChIKeyJGIONIHTPSXYDE-UHFFFAOYSA-N
XLogP8.05
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.47
LogP ≤ 58.05
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-(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 with MolForge

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Related Compounds

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
CID 123510218
CID 123510218
2-bromo-9-(3-hexyl-5-methylphenyl)-7,9-dimethylfluorene
CID 129263040
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-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
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
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
2,7-dibromo-9-(3,5-dihexylphenyl)-3,6,9-trimethylfluorene
CID 90191586
2,7-dibromo-9-(3-hexyl-5-methylphenyl)fluoren-9-ol
CID 134368344
2-bromo-9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluorene;2,7-dibromo-9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluorene;2-[9-(4-hexylphenyl)-9-(4-prop-1-ynylphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular hydrogen
CID 161190973
CID 158673477
CID 158673477
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(C)cc(C2(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)c1.
What is the InChIKey of 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?
The InChIKey is JGIONIHTPSXYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52B2O4/c1-12-13-14-15-16-27-21-26(2)22-28(23-27)39(11)33-24-29(40-42-35(3,4)36(5,6)43-40)17-19-31(33)32-20-18-30(25-34(32)39)41-44-37(7,8)38(9,10)45-41/h17-25H,12-16H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 606.47 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123351004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).