2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C82H112B2Br3IN2O4S3 — CID 159478816

IUPAC2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESBrc1ccsc1I.CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C41H65B2NO4.C37H45Br2NS2.C4H2BrIS/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37;5-3-1-2-7-4(3)6/h25-30,33H,11-24H2,1-10H3;17-26,29H,3-16H2,1-2H3;1-2H
InChIKeyLWSSFOHVVGITCA-UHFFFAOYSA-N
MW1674.25 g/mol
LogP28.37
Rot. Bonds34

About 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 159478816) has the molecular formula C82H112B2Br3IN2O4S3 and a molecular weight of 1674.25 g/mol. Its IUPAC name is 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID159478816
Molecular FormulaC82H112B2Br3IN2O4S3
Molecular Weight1674.25 g/mol
Exact Mass1670.46
IUPAC Name2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESBrc1ccsc1I.CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C41H65B2NO4.C37H45Br2NS2.C4H2BrIS/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37;5-3-1-2-7-4(3)6/h25-30,33H,11-24H2,1-10H3;17-26,29H,3-16H2,1-2H3;1-2H
InChIKeyLWSSFOHVVGITCA-UHFFFAOYSA-N
XLogP28.37
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001674.25
LogP ≤ 528.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

4-[5-[9-Heptadecan-9-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-2-yl]thiophen-2-yl]-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 90224003
2,7-Bis(3-bromothiophen-2-yl)-9-propan-2-ylcarbazole
CID 155204610
2,7-Bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
CID 155626959
1-Bromo-3-iodobenzene;6-(3-bromophenyl)-12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 157083097
3-(8-Bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
CID 157114461
[3-Bromo-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-(cyclohexatrienyl)-diphenylsilane;bis([3-(3-carbazol-9-ylphenyl)-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-triphenylsilane);9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157138970
4-(5-bromothiophen-2-yl)-7-(5-thiophen-2-ylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(buta-1,3-diene);(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine;N-[4-[2,3-dimethylbutan-2-yloxy(methyl)boranyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;ethane;ethene;methane;3-methylheptane;sulfane
CID 157191930
N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157200022
6,15-Dibromo-9,9,18,18-tetrakis(4-icosylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2,9-dimethyl-7-[9,9,18,18-tetrakis(4-icosylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole;9-methyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157258940
1-Bromo-3-iodobenzene;3-[3-(3-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157340624
6,15-Dibromo-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-octylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-9-octylcarbazole;9-octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157422793
9-[3,5-bis(3-phenyl-5-thiophen-2-ylphenyl)phenyl]-3,6-bis(9H-fluoren-2-yl)carbazole;9-(3,5-dibromophenyl)-3,6-bis(9H-fluoren-2-yl)carbazole;methane;4,4,5,5-tetramethyl-2-(3-phenyl-5-thiophen-2-ylphenyl)-1,3,2-dioxaborolane
CID 157479613

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 159478816) is 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Brc1ccsc1I.CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is LWSSFOHVVGITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65B2NO4.C37H45Br2NS2.C4H2BrIS/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37;5-3-1-2-7-4(3)6/h25-30,33H,11-24H2,1-10H3;17-26,29H,3-16H2,1-2H3;1-2H.
What are the key properties of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1674.25 g/mol, XLogP of 28.37, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole;3-bromo-2-iodothiophene;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 159478816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).