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

C78H56BBr2IN2O2S2 — CID 157340624

IUPAC1-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
SMILESBrc1cccc(-c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4sc5ccccc5c4c3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4sc5ccccc5c4c3)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)24-16-18-32-29(21-24)27-12-5-7-14-31(27)38(32)26-17-19-34-30(22-26)28-13-6-8-15-33(28)41-34;37-27-10-6-9-25(20-27)23-7-5-8-24(19-23)26-15-17-34-31(21-26)29-11-1-3-13-33(29)38(34)28-16-18-36-32(22-28)30-12-2-4-14-35(30)39-36;7-5-2-1-3-6(8)4-5/h5-22H,1-4H3;1-22H;1-4H
InChIKeyBGISOPNAKPBCBJ-UHFFFAOYSA-N
MW1414.98 g/mol
LogP23.42
Rot. Bonds6

About 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

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 (PubChem CID 157340624) has the molecular formula C78H56BBr2IN2O2S2 and a molecular weight of 1414.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID157340624
Molecular FormulaC78H56BBr2IN2O2S2
Molecular Weight1414.98 g/mol
Exact Mass1412.13
IUPAC Name1-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
SMILESBrc1cccc(-c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4sc5ccccc5c4c3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4sc5ccccc5c4c3)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)24-16-18-32-29(21-24)27-12-5-7-14-31(27)38(32)26-17-19-34-30(22-26)28-13-6-8-15-33(28)41-34;37-27-10-6-9-25(20-27)23-7-5-8-24(19-23)26-15-17-34-31(21-26)29-11-1-3-13-33(29)38(34)28-16-18-36-32(22-28)30-12-2-4-14-35(30)39-36;7-5-2-1-3-6(8)4-5/h5-22H,1-4H3;1-22H;1-4H
InChIKeyBGISOPNAKPBCBJ-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'}

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Related Compounds

3-Dibenzothiophen-2-yl-9-[8-(3-dibenzothiophen-2-ylcarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 57997665
3-[2,8-Di(carbazol-9-yl)dibenzothiophen-4-yl]-9-[6-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]carbazole
CID 58099804
1-Dibenzothiophen-2-yl-5-(1-dibenzothiophen-2-yl-2-phenylindol-5-yl)-2-phenylindole
CID 71229904
9-Dibenzothiophen-2-yl-3-(9-dibenzothiophen-2-yl-6-phenylcarbazol-3-yl)-6-phenylcarbazole
CID 71232573
9-Dibenzothiophen-2-yl-3-[9-dibenzothiophen-2-yl-6-(2-methylphenyl)carbazol-3-yl]-6-(2-methylphenyl)carbazole
CID 71232580
3-(9-Dibenzothiophen-2-ylcarbazol-3-yl)-9-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 71232585
3-[9-(8-Carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl]-9-dibenzothiophen-2-ylcarbazole
CID 71232668
3-Tert-butyl-6-[2-(6-tert-butyl-9-dibenzothiophen-2-ylcarbazol-3-yl)ethyl]-9-dibenzothiophen-2-ylcarbazole
CID 71232670
3,9-Bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole
CID 71232723
9-Dibenzothiophen-2-yl-3-[2-(9-dibenzothiophen-2-ylcarbazol-3-yl)propan-2-yl]carbazole
CID 71232734
3-Bromo-6-(6-bromo-9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 71232851
3,6-Bis(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 88594558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc(-c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4sc5ccccc5c4c3)c2)c1.Brc1cccc(I)c1.CC1(C)OB(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4sc5ccccc5c4c3)c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is BGISOPNAKPBCBJ-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)24-16-18-32-29(21-24)27-12-5-7-14-31(27)38(32)26-17-19-34-30(22-26)28-13-6-8-15-33(28)41-34;37-27-10-6-9-25(20-27)23-7-5-8-24(19-23)26-15-17-34-31(21-26)29-11-1-3-13-33(29)38(34)28-16-18-36-32(22-28)30-12-2-4-14-35(30)39-36;7-5-2-1-3-6(8)4-5/h5-22H,1-4H3;1-22H;1-4H.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 157340624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).