4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene

C84H54BBrO2S2 — CID 161071042

IUPAC4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
SMILESBrc1cccc(-c2cccc3c2sc2ccccc23)c1.OB(O)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C42H26S.C24H17BO2.C18H11BrS/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38;26-25(27)24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-26H;1-15,26-27H;1-11H
InChIKeyUEQTZPCDQGLAMC-UHFFFAOYSA-N
MW1250.20 g/mol
LogP23.49
Rot. Bonds6

About 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene

4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene (PubChem CID 161071042) has the molecular formula C84H54BBrO2S2 and a molecular weight of 1250.20 g/mol. Its IUPAC name is 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
PubChem CID161071042
Molecular FormulaC84H54BBrO2S2
Molecular Weight1250.20 g/mol
Exact Mass1248.28
IUPAC Name4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
SMILESBrc1cccc(-c2cccc3c2sc2ccccc23)c1.OB(O)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C42H26S.C24H17BO2.C18H11BrS/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38;26-25(27)24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-26H;1-15,26-27H;1-11H
InChIKeyUEQTZPCDQGLAMC-UHFFFAOYSA-N
XLogP23.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.20
LogP ≤ 523.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)triphenylene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 161175720
4-(3-bromophenyl)dibenzofuran;methane;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 162217055
3-bromophenanthrene;[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]boronic acid;9-(3-naphthalen-2-ylphenyl)-10-phenanthren-3-ylanthracene
CID 162212474
4-(10-naphthalen-2-ylanthracen-9-yl)dibenzothiophene;4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene;4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 161060928
4-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]dibenzothiophene
CID 174273152
4-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 58536121
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyldibenzothiophene
CID 59413088
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 122425735
2,6-dibromonaphthalene;[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]boronic acid;9-(6-phenylnaphthalen-2-yl)-10-[6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracene
CID 162087825
2-dibenzothiophen-4-yl-4-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-[7-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(3-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-[7-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 159934634
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186299
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 155277061

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene?
The IUPAC name of 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene (CID 161071042) is 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene.
What is the SMILES notation for 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene?
The canonical SMILES for 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene is Brc1cccc(-c2cccc3c2sc2ccccc23)c1.OB(O)c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene?
The InChIKey is UEQTZPCDQGLAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S.C24H17BO2.C18H11BrS/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38;26-25(27)24-21-11-5-3-9-19(21)23(20-10-4-6-12-22(20)24)18-14-13-16-7-1-2-8-17(16)15-18;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-26H;1-15,26-27H;1-11H.
What are the key properties of 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene?
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene has a molecular weight of 1250.20 g/mol, XLogP of 23.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene is sourced from PubChem (CID 161071042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).