4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C58H72BBrN4O6 — CID 158944210

About 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158944210) has the molecular formula C58H72BBrN4O6 and a molecular weight of 1011.95 g/mol. Its IUPAC name is 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158944210
• Molecular Formula: C58H72BBrN4O6
• Molecular Weight: 1011.95 g/mol
• Exact Mass: 1010.47
• IUPAC Name: 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)CCc2c(cccc2B2OC(C)(C)C(C)(C)O2)C1.[C-]#[N+]c1cc2c(-c3cccc4c3CCC(C)(C)C4)cn(CCC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCC(O)CO)c2cc1C
• InChI: InChI=1S/C26H30N2O2.C18H27BO2.C14H15BrN2O2/c1-17-12-25-22(13-24(17)27-4)23(15-28(25)11-9-19(30)16-29)21-7-5-6-18-14-26(2,3)10-8-20(18)21;1-16(2)11-10-14-13(12-16)8-7-9-15(14)19-20-17(3,4)18(5,6)21-19;1-9-5-14-11(6-13(9)16-2)12(15)7-17(14)4-3-10(19)8-18/h5-7,12-13,15,19,29-30H,8-11,14,16H2,1-3H3;7-9H,10-12H2,1-6H3;5-7,10,18-19H,3-4,8H2,1H3
• InChIKey: JKPSORWVYWVWPK-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 117.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.95
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158944210) is 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)CCc2c(cccc2B2OC(C)(C)C(C)(C)O2)C1.[C-]#[N+]c1cc2c(-c3cccc4c3CCC(C)(C)C4)cn(CCC(O)CO)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(CCC(O)CO)c2cc1C.

What is the InChIKey of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is JKPSORWVYWVWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.C18H27BO2.C14H15BrN2O2/c1-17-12-25-22(13-24(17)27-4)23(15-28(25)11-9-19(30)16-29)21-7-5-6-18-14-26(2,3)10-8-20(18)21;1-16(2)11-10-14-13(12-16)8-7-9-15(14)19-20-17(3,4)18(5,6)21-19;1-9-5-14-11(6-13(9)16-2)12(15)7-17(14)4-3-10(19)8-18/h5-7,12-13,15,19,29-30H,8-11,14,16H2,1-3H3;7-9H,10-12H2,1-6H3;5-7,10,18-19H,3-4,8H2,1H3.

What are the key properties of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1011.95 g/mol, XLogP of 11.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158944210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).