9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole

C68H52BBrN4O2S2 — CID 159185843

About 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole

9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 159185843) has the molecular formula C68H52BBrN4O2S2 and a molecular weight of 1112.04 g/mol. Its IUPAC name is 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 159185843
• Molecular Formula: C68H52BBrN4O2S2
• Molecular Weight: 1112.04 g/mol
• Exact Mass: 1110.28
• IUPAC Name: 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole
• SMILES: Brc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4s3)cc2)OC1(C)C.c1ccc2sc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc2c1
• InChI: InChI=1S/C31H20N2S.C19H20BNO2S.C18H12BrN/c1-4-10-28-25(7-1)26-8-2-5-11-29(26)33(28)24-19-17-22(18-20-24)21-13-15-23(16-14-21)31-32-27-9-3-6-12-30(27)34-31;1-18(2)19(3,4)23-20(22-18)14-11-9-13(10-12-14)17-21-15-7-5-6-8-16(15)24-17;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-20H;5-12H,1-4H3;1-12H
• InChIKey: KNMAGARTBGNIPV-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 54.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.04
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole (CID 159185843) is 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole is Brc1ccc(-n2c3ccccc3c3ccccc32)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4s3)cc2)OC1(C)C.c1ccc2sc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)nc2c1.

What is the InChIKey of 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole?

The InChIKey is KNMAGARTBGNIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2S.C19H20BNO2S.C18H12BrN/c1-4-10-28-25(7-1)26-8-2-5-11-29(26)33(28)24-19-17-22(18-20-24)21-13-15-23(16-14-21)31-32-27-9-3-6-12-30(27)34-31;1-18(2)19(3,4)23-20(22-18)14-11-9-13(10-12-14)17-21-15-7-5-6-8-16(15)24-17;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-20H;5-12H,1-4H3;1-12H.

What are the key properties of 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole?

9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1112.04 g/mol, XLogP of 18.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)carbazole;2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 159185843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).