1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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

C108H166B2Br2O4 — CID 160812162

IUPAC1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(CCCCCC)c(C)cc3CCCCCC)cc21.CCCCCCc1cc(Br)c(CCCCCC)cc1Br
InChIInChI=1S/C49H74.C41H64B2O4.C18H28Br2/c1-7-11-15-19-21-25-33-49(34-26-22-20-16-12-8-2)47-35-39(5)29-31-44(47)45-32-30-43(38-48(45)49)46-37-41(27-23-17-13-9-3)40(6)36-42(46)28-24-18-14-10-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-9-11-15-13-18(20)16(14-17(15)19)12-10-8-6-4-2/h29-32,35-38H,7-28,33-34H2,1-6H3;23-26,29-30H,11-22,27-28H2,1-10H3;13-14H,3-12H2,1-2H3
InChIKeySEKYLQQYSAHXBG-UHFFFAOYSA-N
MW1709.94 g/mol
LogP33.49
Rot. Bonds51

About 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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

1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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 (PubChem CID 160812162) has the molecular formula C108H166B2Br2O4 and a molecular weight of 1709.94 g/mol. Its IUPAC name is 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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.

Molecular Properties

Compound Name1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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
PubChem CID160812162
Molecular FormulaC108H166B2Br2O4
Molecular Weight1709.94 g/mol
Exact Mass1707.13
IUPAC Name1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(CCCCCC)c(C)cc3CCCCCC)cc21.CCCCCCc1cc(Br)c(CCCCCC)cc1Br
InChIInChI=1S/C49H74.C41H64B2O4.C18H28Br2/c1-7-11-15-19-21-25-33-49(34-26-22-20-16-12-8-2)47-35-39(5)29-31-44(47)45-32-30-43(38-48(45)49)46-37-41(27-23-17-13-9-3)40(6)36-42(46)28-24-18-14-10-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-9-11-15-13-18(20)16(14-17(15)19)12-10-8-6-4-2/h29-32,35-38H,7-28,33-34H2,1-6H3;23-26,29-30H,11-22,27-28H2,1-10H3;13-14H,3-12H2,1-2H3
InChIKeySEKYLQQYSAHXBG-UHFFFAOYSA-N
XLogP33.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.94
LogP ≤ 533.49
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 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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 with MolForge

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Related Compounds

2,5-dibromopyridine;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;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
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
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 158983911
dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162208664
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-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 157252343
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
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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?
The IUPAC name of 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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 160812162) is 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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.
What is the SMILES notation for 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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?
The canonical SMILES for 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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 is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(CCCCCC)c(C)cc3CCCCCC)cc21.CCCCCCc1cc(Br)c(CCCCCC)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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?
The InChIKey is SEKYLQQYSAHXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74.C41H64B2O4.C18H28Br2/c1-7-11-15-19-21-25-33-49(34-26-22-20-16-12-8-2)47-35-39(5)29-31-44(47)45-32-30-43(38-48(45)49)46-37-41(27-23-17-13-9-3)40(6)36-42(46)28-24-18-14-10-4;1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;1-3-5-7-9-11-15-13-18(20)16(14-17(15)19)12-10-8-6-4-2/h29-32,35-38H,7-28,33-34H2,1-6H3;23-26,29-30H,11-22,27-28H2,1-10H3;13-14H,3-12H2,1-2H3.
What are the key properties of 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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?
1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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 has a molecular weight of 1709.94 g/mol, XLogP of 33.49, 51 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;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 is sourced from PubChem (CID 160812162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).