1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C78H56BBr2IN2O2S2 — CID 159288271

IUPAC1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESBrc1ccc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2cccc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c2)OC1(C)C
InChIInChI=1S/C36H30BNO2S.C36H22BrNS.C6H4BrI/c1-35(2)36(3,4)40-37(39-35)25-11-9-10-23(20-25)24-16-18-28-27-12-5-7-14-31(27)38(32(28)21-24)26-17-19-34-30(22-26)29-13-6-8-15-33(29)41-34;37-27-15-12-23(13-16-27)24-6-5-7-25(20-24)26-14-18-30-29-8-1-3-10-33(29)38(34(30)21-26)28-17-19-36-32(22-28)31-9-2-4-11-35(31)39-36;7-5-1-3-6(8)4-2-5/h5-22H,1-4H3;1-22H;1-4H
InChIKeyKZUAHWCJRVQXRN-UHFFFAOYSA-N
MW1414.98 g/mol
LogP23.42
Rot. Bonds6

About 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 159288271) has the molecular formula C78H56BBr2IN2O2S2 and a molecular weight of 1414.98 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID159288271
Molecular FormulaC78H56BBr2IN2O2S2
Molecular Weight1414.98 g/mol
Exact Mass1412.13
IUPAC Name1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESBrc1ccc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2cccc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c2)OC1(C)C
InChIInChI=1S/C36H30BNO2S.C36H22BrNS.C6H4BrI/c1-35(2)36(3,4)40-37(39-35)25-11-9-10-23(20-25)24-16-18-28-27-12-5-7-14-31(27)38(32(28)21-24)26-17-19-34-30(22-26)29-13-6-8-15-33(29)41-34;37-27-15-12-23(13-16-27)24-6-5-7-25(20-24)26-14-18-30-29-8-1-3-10-33(29)38(34(30)21-26)28-17-19-36-32(22-28)31-9-2-4-11-35(31)39-36;7-5-1-3-6(8)4-2-5/h5-22H,1-4H3;1-22H;1-4H
InChIKeyKZUAHWCJRVQXRN-UHFFFAOYSA-N
XLogP23.42
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.98
LogP ≤ 523.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole with MolForge

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Related Compounds

3-(8-bromodibenzothiophen-2-yl)-9-phenylcarbazole;9-phenyl-3-[8-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole;9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
CID 159896388
1-bromo-3-iodobenzene;2-(3-bromophenyl)-9-phenylcarbazole;9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 159037607
9-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]carbazole
CID 170671268
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
3-[3-(7-bromo-9,9-dimethylfluoren-2-yl)phenyl]-9-phenylcarbazole;2-bromo-7-iodo-9,9-dimethylfluorene;9-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 159493600
9-dibenzothiophen-2-yl-2-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 139555195
2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449545
7-dibenzothiophen-2-yl-5-(3,5-diphenylphenyl)indolo[2,3-b]carbazole
CID 170111743
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
3-(3-bromo-5-dibenzothiophen-2-ylphenyl)-9-(3-phenylphenyl)carbazole
CID 122666262
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
3-[3-carbazol-9-yl-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 122472183

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 159288271) is 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is Brc1ccc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c2)cc1.Brc1ccc(I)cc1.CC1(C)OB(c2cccc(-c3ccc4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4c3)c2)OC1(C)C.
What is the InChIKey of 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is KZUAHWCJRVQXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNO2S.C36H22BrNS.C6H4BrI/c1-35(2)36(3,4)40-37(39-35)25-11-9-10-23(20-25)24-16-18-28-27-12-5-7-14-31(27)38(32(28)21-24)26-17-19-34-30(22-26)29-13-6-8-15-33(29)41-34;37-27-15-12-23(13-16-27)24-6-5-7-25(20-24)26-14-18-30-29-8-1-3-10-33(29)38(34(30)21-26)28-17-19-36-32(22-28)31-9-2-4-11-35(31)39-36;7-5-1-3-6(8)4-2-5/h5-22H,1-4H3;1-22H;1-4H.
What are the key properties of 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 1414.98 g/mol, XLogP of 23.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;2-[3-(4-bromophenyl)phenyl]-9-dibenzothiophen-2-ylcarbazole;9-dibenzothiophen-2-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 159288271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).