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

C126H84BBrN4O2S4 — CID 159896388

About 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

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 (PubChem CID 159896388) has the molecular formula C126H84BBrN4O2S4 and a molecular weight of 1905.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159896388
• Molecular Formula: C126H84BBrN4O2S4
• Molecular Weight: 1905.07 g/mol
• Exact Mass: 1902.48
• IUPAC Name: 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
• SMILES: Brc1ccc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2c1.CC1(C)OB(c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7ccc8sc9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)cc9c8c7)cc6c5c4)ccc32)cc1
• InChI: InChI=1S/C60H36N2S2.C36H30BNO2S.C30H18BrNS/c1-3-11-43(12-4-1)61-53-17-9-7-15-45(53)47-31-37(19-25-55(47)61)39-21-27-57-49(33-39)51-35-41(23-29-59(51)63-57)42-24-30-60-52(36-42)50-34-40(22-28-58(50)64-60)38-20-26-56-48(32-38)46-16-8-10-18-54(46)62(56)44-13-5-2-6-14-44;1-35(2)36(3,4)40-37(39-35)25-16-19-34-30(22-25)29-21-24(15-18-33(29)41-34)23-14-17-32-28(20-23)27-12-8-9-13-31(27)38(32)26-10-6-5-7-11-26;31-21-12-15-30-26(18-21)25-17-20(11-14-29(25)33-30)19-10-13-28-24(16-19)23-8-4-5-9-27(23)32(28)22-6-2-1-3-7-22/h1-36H;5-22H,1-4H3;1-18H
• InChIKey: NVJXNLNEVLUYJA-UHFFFAOYSA-N
• XLogP: 36.32
• TPSA: 38.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1905.07
LogP ≤ 5	36.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Brc1ccc2sc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c2c1.CC1(C)OB(c2ccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c3c2)OC1(C)C.c1ccc(-n2c3ccccc3c3cc(-c4ccc5sc6ccc(-c7ccc8sc9ccc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)cc9c8c7)cc6c5c4)ccc32)cc1.

What is the InChIKey of 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?

The InChIKey is NVJXNLNEVLUYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2S2.C36H30BNO2S.C30H18BrNS/c1-3-11-43(12-4-1)61-53-17-9-7-15-45(53)47-31-37(19-25-55(47)61)39-21-27-57-49(33-39)51-35-41(23-29-59(51)63-57)42-24-30-60-52(36-42)50-34-40(22-28-58(50)64-60)38-20-26-56-48(32-38)46-16-8-10-18-54(46)62(56)44-13-5-2-6-14-44;1-35(2)36(3,4)40-37(39-35)25-16-19-34-30(22-25)29-21-24(15-18-33(29)41-34)23-14-17-32-28(20-23)27-12-8-9-13-31(27)38(32)26-10-6-5-7-11-26;31-21-12-15-30-26(18-21)25-17-20(11-14-29(25)33-30)19-10-13-28-24(16-19)23-8-4-5-9-27(23)32(28)22-6-2-1-3-7-22/h1-36H;5-22H,1-4H3;1-18H.

What are the key properties of 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?

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 has a molecular weight of 1905.07 g/mol, XLogP of 36.32, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159896388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).