2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole

C90H92B2Br2O4S2 — CID 158505457

About 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole

2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole (PubChem CID 158505457) has the molecular formula C90H92B2Br2O4S2 and a molecular weight of 1483.29 g/mol. Its IUPAC name is 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole.

Molecular Properties

• Compound Name: 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole
• PubChem CID: 158505457
• Molecular Formula: C90H92B2Br2O4S2
• Molecular Weight: 1483.29 g/mol
• Exact Mass: 1480.50
• IUPAC Name: 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole
• SMILES: Brc1cc2c(-c3cccc4ccccc34)c3sc(Br)cc3c(-c3cccc4ccccc34)c2s1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2cc3c(cc21)-c1ccc(B2OCCO2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C60H76B2O4.C30H16Br2S2/c1-9-11-13-15-17-19-33-59(34-20-18-16-14-12-10-2)53-39-47(61-63-35-36-64-61)29-31-49(53)51-42-56-52(41-54(51)59)50-32-30-48(62-65-37-38-66-62)40-55(50)60(56,45-25-21-43(22-26-45)57(3,4)5)46-27-23-44(24-28-46)58(6,7)8;31-25-15-23-27(21-13-5-9-17-7-1-3-11-19(17)21)29-24(16-26(32)33-29)28(30(23)34-25)22-14-6-10-18-8-2-4-12-20(18)22/h21-32,39-42H,9-20,33-38H2,1-8H3;1-16H
• InChIKey: HKKJFTSOAVXDGK-UHFFFAOYSA-N
• XLogP: 25.18
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.29
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole?

The IUPAC name of 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole (CID 158505457) is 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole.

What is the SMILES notation for 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole?

The canonical SMILES for 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole is Brc1cc2c(-c3cccc4ccccc34)c3sc(Br)cc3c(-c3cccc4ccccc34)c2s1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2cc3c(cc21)-c1ccc(B2OCCO2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole?

The InChIKey is HKKJFTSOAVXDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76B2O4.C30H16Br2S2/c1-9-11-13-15-17-19-33-59(34-20-18-16-14-12-10-2)53-39-47(61-63-35-36-64-61)29-31-49(53)51-42-56-52(41-54(51)59)50-32-30-48(62-65-37-38-66-62)40-55(50)60(56,45-25-21-43(22-26-45)57(3,4)5)46-27-23-44(24-28-46)58(6,7)8;31-25-15-23-27(21-13-5-9-17-7-1-3-11-19(17)21)29-24(16-26(32)33-29)28(30(23)34-25)22-14-6-10-18-8-2-4-12-20(18)22/h21-32,39-42H,9-20,33-38H2,1-8H3;1-16H.

What are the key properties of 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole?

2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole has a molecular weight of 1483.29 g/mol, XLogP of 25.18, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;2,6-dibromo-4,8-dinaphthalen-1-ylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 158505457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).