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

C61H72B2O4 — CID 71006632

IUPAC2-[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
SMILESCCCCCCc1cccc(-c2cccc(C3(c4cccc(-c5cccc(CCCCCC)c5)c4)c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)c2)c1
InChIInChI=1S/C61H72B2O4/c1-11-13-15-17-23-43-25-19-27-45(37-43)47-29-21-31-49(39-47)61(50-32-22-30-48(40-50)46-28-20-26-44(38-46)24-18-16-14-12-2)55-41-51(62-64-57(3,4)58(5,6)65-62)33-35-53(55)54-36-34-52(42-56(54)61)63-66-59(7,8)60(9,10)67-63/h19-22,25-42H,11-18,23-24H2,1-10H3
InChIKeyQNZKXKXDTMIKDY-UHFFFAOYSA-N
MW890.87 g/mol
LogP14.23
Rot. Bonds16

About 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

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 (PubChem CID 71006632) has the molecular formula C61H72B2O4 and a molecular weight of 890.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71006632
Molecular FormulaC61H72B2O4
Molecular Weight890.87 g/mol
Exact Mass890.56
IUPAC Name2-[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
SMILESCCCCCCc1cccc(-c2cccc(C3(c4cccc(-c5cccc(CCCCCC)c5)c4)c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)c2)c1
InChIInChI=1S/C61H72B2O4/c1-11-13-15-17-23-43-25-19-27-45(37-43)47-29-21-31-49(39-47)61(50-32-22-30-48(40-50)46-28-20-26-44(38-46)24-18-16-14-12-2)55-41-51(62-64-57(3,4)58(5,6)65-62)33-35-53(55)54-36-34-52(42-56(54)61)63-66-59(7,8)60(9,10)67-63/h19-22,25-42H,11-18,23-24H2,1-10H3
InChIKeyQNZKXKXDTMIKDY-UHFFFAOYSA-N
XLogP14.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.87
LogP ≤ 514.23
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-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 with MolForge

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Related Compounds

CID 123510218
CID 123510218
2-(7-dodecyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71446323
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-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
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
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
5,5-dihexyl-2,8-diiodobenzo[b][1]benzosilole;2-(9,9-dihexyl-7-phenylfluoren-2-yl)-5,5-dihexyl-8-phenylbenzo[b][1]benzosilole;2-[9,9-dihexyl-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 157199217
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
4-[9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]pyridine
CID 142384799
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
N,N-bis(4-bromophenyl)-4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]aniline;1-bromo-4-butylbenzene;(4-butylphenyl)boronic acid;4-(4-butylphenyl)-N-[4-[4-[9-[4-(4-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-N-[4-[3-[9-[4-(2-methylpropyl)phenyl]fluoren-9-yl]phenyl]phenyl]aniline;4,4,5,5-tetramethyl-2-[4-[9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-9-yl]phenyl]-1,3,2-dioxaborolane
CID 162126079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cccc(-c2cccc(C3(c4cccc(-c5cccc(CCCCCC)c5)c4)c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)c2)c1.
What is the InChIKey of 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?
The InChIKey is QNZKXKXDTMIKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72B2O4/c1-11-13-15-17-23-43-25-19-27-45(37-43)47-29-21-31-49(39-47)61(50-32-22-30-48(40-50)46-28-20-26-44(38-46)24-18-16-14-12-2)55-41-51(62-64-57(3,4)58(5,6)65-62)33-35-53(55)54-36-34-52(42-56(54)61)63-66-59(7,8)60(9,10)67-63/h19-22,25-42H,11-18,23-24H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 890.87 g/mol, XLogP of 14.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71006632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).