5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C90H68BBr2N5O2S3 — CID 160868969

About 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 160868969) has the molecular formula C90H68BBr2N5O2S3 and a molecular weight of 1518.39 g/mol. Its IUPAC name is 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 160868969
• Molecular Formula: C90H68BBr2N5O2S3
• Molecular Weight: 1518.39 g/mol
• Exact Mass: 1515.30
• IUPAC Name: 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: Brc1ccnc(Br)c1.C.C.CC1(C)OB(c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)OC1(C)C.c1cc(-c2ccnc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C53H31N3S2.C30H26BNO2S.C5H3Br2N.2CH4/c1-5-19-44-41(17-1)50-46(25-23-39-37-15-3-7-21-48(37)57-52(39)50)55(44)35-13-9-11-32(29-35)33-27-28-54-43(31-33)34-12-10-14-36(30-34)56-45-20-6-2-18-42(45)51-47(56)26-24-40-38-16-4-8-22-49(38)58-53(40)51;1-29(2)30(3,4)34-31(33-29)19-10-9-11-20(18-19)32-24-14-7-5-13-23(24)27-25(32)17-16-22-21-12-6-8-15-26(21)35-28(22)27;6-4-1-2-8-5(7)3-4;;/h1-31H;5-18H,1-4H3;1-3H;2*1H4
• InChIKey: SLMWRPJIXJHQNO-UHFFFAOYSA-N
• XLogP: 26.68
• TPSA: 59.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.39
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 160868969) is 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is Brc1ccnc(Br)c1.C.C.CC1(C)OB(c2cccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c2)OC1(C)C.c1cc(-c2ccnc(-c3cccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3)c2)cc(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1.

What is the InChIKey of 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is SLMWRPJIXJHQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3S2.C30H26BNO2S.C5H3Br2N.2CH4/c1-5-19-44-41(17-1)50-46(25-23-39-37-15-3-7-21-48(37)57-52(39)50)55(44)35-13-9-11-32(29-35)33-27-28-54-43(31-33)34-12-10-14-36(30-34)56-45-20-6-2-18-42(45)51-47(56)26-24-40-38-16-4-8-22-49(38)58-53(40)51;1-29(2)30(3,4)34-31(33-29)19-10-9-11-20(18-19)32-24-14-7-5-13-23(24)27-25(32)17-16-22-21-12-6-8-15-26(21)35-28(22)27;6-4-1-2-8-5(7)3-4;;/h1-31H;5-18H,1-4H3;1-3H;2*1H4.

What are the key properties of 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1518.39 g/mol, XLogP of 26.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole;2,4-dibromopyridine;methane;5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 160868969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).