9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene

C86H58BBrO2S2 — CID 159187412

IUPAC9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene
SMILESBrc1cccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1.OB(O)c1cccc(-c2cccc3c2sc2ccccc23)c1.c1ccc(C2(c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C43H28S.C25H17Br.C18H13BO2S/c1-2-16-32(17-3-1)43(39-24-7-4-19-35(39)36-20-5-8-25-40(36)43)33-18-11-14-30(28-33)29-13-10-15-31(27-29)34-22-12-23-38-37-21-6-9-26-41(37)44-42(34)38;26-20-12-8-11-19(17-20)25(18-9-2-1-3-10-18)23-15-6-4-13-21(23)22-14-5-7-16-24(22)25;20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-28H;1-17H;1-11,20-21H
InChIKeyKNQVYVUOZUCVGC-UHFFFAOYSA-N
MW1278.26 g/mol
LogP21.97
Rot. Bonds8

About 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene

9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene (PubChem CID 159187412) has the molecular formula C86H58BBrO2S2 and a molecular weight of 1278.26 g/mol. Its IUPAC name is 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene.

Molecular Properties

Compound Name9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene
PubChem CID159187412
Molecular FormulaC86H58BBrO2S2
Molecular Weight1278.26 g/mol
Exact Mass1276.32
IUPAC Name9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene
SMILESBrc1cccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1.OB(O)c1cccc(-c2cccc3c2sc2ccccc23)c1.c1ccc(C2(c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C43H28S.C25H17Br.C18H13BO2S/c1-2-16-32(17-3-1)43(39-24-7-4-19-35(39)36-20-5-8-25-40(36)43)33-18-11-14-30(28-33)29-13-10-15-31(27-29)34-22-12-23-38-37-21-6-9-26-41(37)44-42(34)38;26-20-12-8-11-19(17-20)25(18-9-2-1-3-10-18)23-15-6-4-13-21(23)22-14-5-7-16-24(22)25;20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-28H;1-17H;1-11,20-21H
InChIKeyKNQVYVUOZUCVGC-UHFFFAOYSA-N
XLogP21.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001278.26
LogP ≤ 521.97
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

4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
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
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
N-(3-dibenzothiophen-4-ylphenyl)-N,9,9-triphenylfluoren-2-amine
CID 118298289
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-3-(2-phenylphenyl)aniline
CID 121381502
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)aniline
CID 121391749
N,N-bis[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-diphenylfluoren-4-amine
CID 121424642
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(2-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 168767715
2-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145377395
4-[4-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]phenyl]dibenzothiophene
CID 66686478

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene?
The IUPAC name of 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene (CID 159187412) is 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene.
What is the SMILES notation for 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene?
The canonical SMILES for 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene is Brc1cccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1.OB(O)c1cccc(-c2cccc3c2sc2ccccc23)c1.c1ccc(C2(c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene?
The InChIKey is KNQVYVUOZUCVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28S.C25H17Br.C18H13BO2S/c1-2-16-32(17-3-1)43(39-24-7-4-19-35(39)36-20-5-8-25-40(36)43)33-18-11-14-30(28-33)29-13-10-15-31(27-29)34-22-12-23-38-37-21-6-9-26-41(37)44-42(34)38;26-20-12-8-11-19(17-20)25(18-9-2-1-3-10-18)23-15-6-4-13-21(23)22-14-5-7-16-24(22)25;20-19(21)13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16/h1-28H;1-17H;1-11,20-21H.
What are the key properties of 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene?
9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene has a molecular weight of 1278.26 g/mol, XLogP of 21.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene is sourced from PubChem (CID 159187412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).