4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C51H59BBrN5O4 — CID 160868594

About 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160868594) has the molecular formula C51H59BBrN5O4 and a molecular weight of 896.78 g/mol. Its IUPAC name is 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 160868594
• Molecular Formula: C51H59BBrN5O4
• Molecular Weight: 896.78 g/mol
• Exact Mass: 895.38
• IUPAC Name: 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)C(c1cccc(N)c1C)=CC2C1CCC(O)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(O)CC1
• InChI: InChI=1S/C23H24N2O.C15H15BrN2O.C13H20BNO2/c1-14-18(4-3-5-23(14)24)22-13-20(15-6-9-17(26)10-7-15)19-11-8-16(25-2)12-21(19)22;1-17-10-2-7-15-13(8-10)14(16)9-18(15)11-3-5-12(19)6-4-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-5,8,11-13,15,17,20,26H,6-7,9-10,24H2,1H3;2,7-9,11-12,19H,3-6H2;6-8H,15H2,1-5H3
• InChIKey: SLLQEKZPGAXGKL-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 124.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.78
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160868594) is 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)C(c1cccc(N)c1C)=CC2C1CCC(O)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(O)CC1.

What is the InChIKey of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is SLLQEKZPGAXGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O.C15H15BrN2O.C13H20BNO2/c1-14-18(4-3-5-23(14)24)22-13-20(15-6-9-17(26)10-7-15)19-11-8-16(25-2)12-21(19)22;1-17-10-2-7-15-13(8-10)14(16)9-18(15)11-3-5-12(19)6-4-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-5,8,11-13,15,17,20,26H,6-7,9-10,24H2,1H3;2,7-9,11-12,19H,3-6H2;6-8H,15H2,1-5H3.

What are the key properties of 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 896.78 g/mol, XLogP of 11.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-amino-2-methylphenyl)-5-isocyano-1H-inden-1-yl]cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160868594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).