20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane

C66H62B3BrO6S2 — CID 159585291

About 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane

20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane (PubChem CID 159585291) has the molecular formula C66H62B3BrO6S2 and a molecular weight of 1127.69 g/mol. Its IUPAC name is 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane
• PubChem CID: 159585291
• Molecular Formula: C66H62B3BrO6S2
• Molecular Weight: 1127.69 g/mol
• Exact Mass: 1126.35
• IUPAC Name: 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2cc4c5ccccc5c5ccccc5c4cc23)OC1(C)C
• InChI: InChI=1S/C30H25BO2S.C24H13BrS.C12H24B2O4/c1-29(2)30(3,4)33-31(32-29)18-13-14-23-26-16-24-21-11-7-5-9-19(21)20-10-6-8-12-22(20)25(24)17-28(26)34-27(23)15-18;25-14-9-10-19-22-12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(20)13-24(22)26-23(19)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3
• InChIKey: MJNPCQHQEUDWLU-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 55.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.69
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane?

The IUPAC name of 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane (CID 159585291) is 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)sc1cc3c4ccccc4c4ccccc4c3cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)sc2cc4c5ccccc5c5ccccc5c4cc23)OC1(C)C.

What is the InChIKey of 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane?

The InChIKey is MJNPCQHQEUDWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BO2S.C24H13BrS.C12H24B2O4/c1-29(2)30(3,4)33-31(32-29)18-13-14-23-26-16-24-21-11-7-5-9-19(21)20-10-6-8-12-22(20)25(24)17-28(26)34-27(23)15-18;25-14-9-10-19-22-12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(20)13-24(22)26-23(19)11-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3.

What are the key properties of 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane?

20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane has a molecular weight of 1127.69 g/mol, XLogP of 18.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-bromo-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159585291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).