2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid

C60H41BBr2O2S2 — CID 160866408

IUPAC2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
SMILESBrc1ccc2sc3ccc(Br)cc3c2c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C36H24S.C12H11BO2.C12H6Br2S/c1-3-9-25(10-4-1)27-13-7-15-29(21-27)31-17-19-35-33(23-31)34-24-32(18-20-36(34)37-35)30-16-8-14-28(22-30)26-11-5-2-6-12-26;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-24H;1-9,14-15H;1-6H
InChIKeySLECISHDXSBPQD-UHFFFAOYSA-N
MW1028.74 g/mol
LogP17.34
Rot. Bonds6

About 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid

2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid (PubChem CID 160866408) has the molecular formula C60H41BBr2O2S2 and a molecular weight of 1028.74 g/mol. Its IUPAC name is 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid.

Molecular Properties

Compound Name2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
PubChem CID160866408
Molecular FormulaC60H41BBr2O2S2
Molecular Weight1028.74 g/mol
Exact Mass1026.10
IUPAC Name2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
SMILESBrc1ccc2sc3ccc(Br)cc3c2c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1
InChIInChI=1S/C36H24S.C12H11BO2.C12H6Br2S/c1-3-9-25(10-4-1)27-13-7-15-29(21-27)31-17-19-35-33(23-31)34-24-32(18-20-36(34)37-35)30-16-8-14-28(22-30)26-11-5-2-6-12-26;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-24H;1-9,14-15H;1-6H
InChIKeySLECISHDXSBPQD-UHFFFAOYSA-N
XLogP17.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.74
LogP ≤ 517.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 141436106
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CID 123137766
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(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid
CID 157051154
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
10-bromophenanthro[9,10-b]pyrazine;[3-(3-dibenzothiophen-4-ylphenyl)phenyl]boronic acid;10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 157129873
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
1,3-dibromobenzene;methane;(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)boronic acid;7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 159855409
1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159474076
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CID 121261318

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid?
The IUPAC name of 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid (CID 160866408) is 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid.
What is the SMILES notation for 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid?
The canonical SMILES for 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid is Brc1ccc2sc3ccc(Br)cc3c2c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc4sc5ccc(-c6cccc(-c7ccccc7)c6)cc5c4c3)c2)cc1.
What is the InChIKey of 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid?
The InChIKey is SLECISHDXSBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24S.C12H11BO2.C12H6Br2S/c1-3-9-25(10-4-1)27-13-7-15-29(21-27)31-17-19-35-33(23-31)34-24-32(18-20-36(34)37-35)30-16-8-14-28(22-30)26-11-5-2-6-12-26;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-24H;1-9,14-15H;1-6H.
What are the key properties of 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid?
2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid has a molecular weight of 1028.74 g/mol, XLogP of 17.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid is sourced from PubChem (CID 160866408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).