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

C122H162B2I2O4Si2 — CID 157199217

IUPAC5,5-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
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5ccccc5)ccc3[Si]4(CCCCCC)CCCCCC)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCC[Si]1(CCCCCC)c2ccc(I)cc2-c2cc(I)ccc21
InChIInChI=1S/C61H74Si.C37H56B2O4.C24H32I2Si/c1-5-9-13-23-39-61(40-24-14-10-6-2)57-45-51(48-29-21-18-22-30-48)31-35-53(57)54-36-32-52(46-58(54)61)50-34-38-60-56(44-50)55-43-49(47-27-19-17-20-28-47)33-37-59(55)62(60,41-25-15-11-7-3)42-26-16-12-8-4;1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;1-3-5-7-9-15-27(16-10-8-6-4-2)23-13-11-19(25)17-21(23)22-18-20(26)12-14-24(22)27/h17-22,27-38,43-46H,5-16,23-26,39-42H2,1-4H3;19-22,25-26H,11-18,23-24H2,1-10H3;11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyAQPJIFZPJQKQQK-UHFFFAOYSA-N
MW2024.24 g/mol
LogP33.69
Rot. Bonds45

About 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

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 (PubChem CID 157199217) has the molecular formula C122H162B2I2O4Si2 and a molecular weight of 2024.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5-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
PubChem CID157199217
Molecular FormulaC122H162B2I2O4Si2
Molecular Weight2024.24 g/mol
Exact Mass2023.03
IUPAC Name5,5-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
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5ccccc5)ccc3[Si]4(CCCCCC)CCCCCC)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCC[Si]1(CCCCCC)c2ccc(I)cc2-c2cc(I)ccc21
InChIInChI=1S/C61H74Si.C37H56B2O4.C24H32I2Si/c1-5-9-13-23-39-61(40-24-14-10-6-2)57-45-51(48-29-21-18-22-30-48)31-35-53(57)54-36-32-52(46-58(54)61)50-34-38-60-56(44-50)55-43-49(47-27-19-17-20-28-47)33-37-59(55)62(60,41-25-15-11-7-3)42-26-16-12-8-4;1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;1-3-5-7-9-15-27(16-10-8-6-4-2)23-13-11-19(25)17-21(23)22-18-20(26)12-14-24(22)27/h17-22,27-38,43-46H,5-16,23-26,39-42H2,1-4H3;19-22,25-26H,11-18,23-24H2,1-10H3;11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyAQPJIFZPJQKQQK-UHFFFAOYSA-N
XLogP33.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002024.24
LogP ≤ 533.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-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 160683905
3-bromo-9-[4-[7-(4-carbazol-9-ylphenyl)-9,9-dihexylfluoren-2-yl]phenyl]carbazole;3-bromo-9-(4-iodophenyl)carbazole;9-[4-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole
CID 158024690
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(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);tetrakis(triphenylphosphane)
CID 159271884
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
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
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
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-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 156828225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5ccccc5)ccc3[Si]4(CCCCCC)CCCCCC)cc21.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCC[Si]1(CCCCCC)c2ccc(I)cc2-c2cc(I)ccc21.
What is the InChIKey of 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?
The InChIKey is AQPJIFZPJQKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74Si.C37H56B2O4.C24H32I2Si/c1-5-9-13-23-39-61(40-24-14-10-6-2)57-45-51(48-29-21-18-22-30-48)31-35-53(57)54-36-32-52(46-58(54)61)50-34-38-60-56(44-50)55-43-49(47-27-19-17-20-28-47)33-37-59(55)62(60,41-25-15-11-7-3)42-26-16-12-8-4;1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;1-3-5-7-9-15-27(16-10-8-6-4-2)23-13-11-19(25)17-21(23)22-18-20(26)12-14-24(22)27/h17-22,27-38,43-46H,5-16,23-26,39-42H2,1-4H3;19-22,25-26H,11-18,23-24H2,1-10H3;11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2024.24 g/mol, XLogP of 33.69, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157199217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).