3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole

C82H56BBr2IN2O2S2 — CID 157114461

IUPAC3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
SMILESBrc1ccc2sc3cccc(-c4ccc5c6cc7ccccc7cc6n(-c6ccc7ccccc7c6)c5c4)c3c2c1.Brc1ccc2sc3cccc(I)c3c2c1.CC1(C)OB(c2ccc3c4cc5ccccc5cc4n(-c4ccc5ccccc5c4)c3c2)OC1(C)C
InChIInChI=1S/C38H22BrNS.C32H28BNO2.C12H6BrIS/c39-28-14-17-36-33(22-28)38-30(10-5-11-37(38)41-36)27-13-16-31-32-19-25-8-3-4-9-26(25)20-35(32)40(34(31)21-27)29-15-12-23-6-1-2-7-24(23)18-29;1-31(2)32(3,4)36-33(35-31)25-14-16-27-28-18-23-11-7-8-12-24(23)19-29(28)34(30(27)20-25)26-15-13-21-9-5-6-10-22(21)17-26;13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-22H;5-20H,1-4H3;1-6H
InChIKeyAHFRDAUSMYUJML-UHFFFAOYSA-N
MW1463.02 g/mol
LogP24.70
Rot. Bonds4

About 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole

3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole (PubChem CID 157114461) has the molecular formula C82H56BBr2IN2O2S2 and a molecular weight of 1463.02 g/mol. Its IUPAC name is 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole.

Molecular Properties

Compound Name3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
PubChem CID157114461
Molecular FormulaC82H56BBr2IN2O2S2
Molecular Weight1463.02 g/mol
Exact Mass1460.13
IUPAC Name3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole
SMILESBrc1ccc2sc3cccc(-c4ccc5c6cc7ccccc7cc6n(-c6ccc7ccccc7c6)c5c4)c3c2c1.Brc1ccc2sc3cccc(I)c3c2c1.CC1(C)OB(c2ccc3c4cc5ccccc5cc4n(-c4ccc5ccccc5c4)c3c2)OC1(C)C
InChIInChI=1S/C38H22BrNS.C32H28BNO2.C12H6BrIS/c39-28-14-17-36-33(22-28)38-30(10-5-11-37(38)41-36)27-13-16-31-32-19-25-8-3-4-9-26(25)20-35(32)40(34(31)21-27)29-15-12-23-6-1-2-7-24(23)18-29;1-31(2)32(3,4)36-33(35-31)25-14-16-27-28-18-23-11-7-8-12-24(23)19-29(28)34(30(27)20-25)26-15-13-21-9-5-6-10-22(21)17-26;13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-22H;5-20H,1-4H3;1-6H
InChIKeyAHFRDAUSMYUJML-UHFFFAOYSA-N
XLogP24.70
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.02
LogP ≤ 524.70
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 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole with MolForge

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Related Compounds

9-[6-Carbazol-9-yl-9,10-di(dibenzothiophen-1-yl)anthracen-2-yl]carbazole
CID 59220642
4,34-Di(dibenzothiophen-4-yl)-8,30-diphenyl-19-thia-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene
CID 89958591
16,22-Di(dibenzothiophen-4-yl)-12,26-diphenyl-19-thia-12,26-diazanonacyclo[18.15.0.02,18.03,15.05,13.06,11.023,35.025,33.027,32]pentatriaconta-1(20),2(18),3(15),4,6,8,10,13,16,21,23(35),24,27,29,31,33-hexadecaene
CID 89958634
3-Dibenzothiophen-4-yl-15-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
CID 90089319
3-Dibenzothiophen-4-yl-9-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 90089801
7-Bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 117693000
3-[3-Bromo-5-(9-dibenzothiophen-3-ylcarbazol-3-yl)phenyl]-9-naphthalen-1-ylcarbazole
CID 122472222
3-[3-Bromo-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 122472428
3-[3-Bromo-5-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]phenyl]-9-(4-phenanthren-2-ylphenyl)carbazole
CID 122472432
2-[3-[3-[3-Bromo-5-(9-naphtho[2,3-b][1]benzothiol-3-ylcarbazol-3-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 122472456
3-[3-[3-[3-Bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 122666242
3-[6-[3-Bromo-5-(2-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]naphthalen-2-yl]-9-phenylcarbazole
CID 122666248

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole?
The IUPAC name of 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole (CID 157114461) is 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole.
What is the SMILES notation for 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole?
The canonical SMILES for 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole is Brc1ccc2sc3cccc(-c4ccc5c6cc7ccccc7cc6n(-c6ccc7ccccc7c6)c5c4)c3c2c1.Brc1ccc2sc3cccc(I)c3c2c1.CC1(C)OB(c2ccc3c4cc5ccccc5cc4n(-c4ccc5ccccc5c4)c3c2)OC1(C)C.
What is the InChIKey of 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole?
The InChIKey is AHFRDAUSMYUJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22BrNS.C32H28BNO2.C12H6BrIS/c39-28-14-17-36-33(22-28)38-30(10-5-11-37(38)41-36)27-13-16-31-32-19-25-8-3-4-9-26(25)20-35(32)40(34(31)21-27)29-15-12-23-6-1-2-7-24(23)18-29;1-31(2)32(3,4)36-33(35-31)25-14-16-27-28-18-23-11-7-8-12-24(23)19-29(28)34(30(27)20-25)26-15-13-21-9-5-6-10-22(21)17-26;13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-22H;5-20H,1-4H3;1-6H.
What are the key properties of 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole?
3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole has a molecular weight of 1463.02 g/mol, XLogP of 24.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromodibenzothiophen-1-yl)-5-naphthalen-2-ylbenzo[b]carbazole;8-bromo-1-iododibenzothiophene;5-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b]carbazole is sourced from PubChem (CID 157114461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).