9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole

C114H78BBrN2O2S2 — CID 159823298

About 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole

9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole (PubChem CID 159823298) has the molecular formula C114H78BBrN2O2S2 and a molecular weight of 1662.74 g/mol. Its IUPAC name is 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole
• PubChem CID: 159823298
• Molecular Formula: C114H78BBrN2O2S2
• Molecular Weight: 1662.74 g/mol
• Exact Mass: 1660.48
• IUPAC Name: 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole
• SMILES: Brc1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.CC1(C)OB(c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)OC1(C)C.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)c1
• InChI: InChI=1S/C54H33NS.C36H29BO2S.C24H16BrN/c1-2-19-43-41(17-1)42-18-3-4-20-44(42)50-33-37(29-30-45(43)50)40-24-12-26-49-48-25-11-23-39(53(48)56-54(40)49)36-15-9-13-34(31-36)35-14-10-16-38(32-35)55-51-27-7-5-21-46(51)47-22-6-8-28-52(47)55;1-35(2)36(3,4)39-37(38-35)32-18-10-17-30-29-16-9-15-23(33(29)40-34(30)32)22-19-20-28-26-13-6-5-11-24(26)25-12-7-8-14-27(25)31(28)21-22;25-19-9-5-7-17(15-19)18-8-6-10-20(16-18)26-23-13-3-1-11-21(23)22-12-2-4-14-24(22)26/h1-33H;5-21H,1-4H3;1-16H
• InChIKey: NMMYZWALEKRBLT-UHFFFAOYSA-N
• XLogP: 32.31
• TPSA: 28.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1662.74
LogP ≤ 5	32.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole?

The IUPAC name of 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole (CID 159823298) is 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole.

What is the SMILES notation for 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole?

The canonical SMILES for 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole is Brc1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.CC1(C)OB(c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)OC1(C)C.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-c2cccc3c2sc2c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc23)c1.

What is the InChIKey of 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole?

The InChIKey is NMMYZWALEKRBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NS.C36H29BO2S.C24H16BrN/c1-2-19-43-41(17-1)42-18-3-4-20-44(42)50-33-37(29-30-45(43)50)40-24-12-26-49-48-25-11-23-39(53(48)56-54(40)49)36-15-9-13-34(31-36)35-14-10-16-38(32-35)55-51-27-7-5-21-46(51)47-22-6-8-28-52(47)55;1-35(2)36(3,4)39-37(38-35)32-18-10-17-30-29-16-9-15-23(33(29)40-34(30)32)22-19-20-28-26-13-6-5-11-24(26)25-12-7-8-14-27(25)31(28)21-22;25-19-9-5-7-17(15-19)18-8-6-10-20(16-18)26-23-13-3-1-11-21(23)22-12-2-4-14-24(22)26/h1-33H;5-21H,1-4H3;1-16H.

What are the key properties of 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole?

9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole has a molecular weight of 1662.74 g/mol, XLogP of 32.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole is sourced from PubChem (CID 159823298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).