bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol

C78H90BBrF3N9O5 — CID 158362999

About bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol

bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol (PubChem CID 158362999) has the molecular formula C78H90BBrF3N9O5 and a molecular weight of 1381.35 g/mol. Its IUPAC name is bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
• PubChem CID: 158362999
• Molecular Formula: C78H90BBrF3N9O5
• Molecular Weight: 1381.35 g/mol
• Exact Mass: 1379.63
• IUPAC Name: bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
• SMILES: Cc1c(N)ccc(F)c1Br.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3C)c(C)n(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3C)c(C)n(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c(C)n(C3CCC(O)CC3)c2cc1C
• InChI: InChI=1S/2C24H26FN3O.C23H31BN2O3.C7H7BrFN/c2*1-13-11-22-18(12-21(13)27-4)24(23-14(2)20(26)10-9-19(23)25)15(3)28(22)16-5-7-17(29)8-6-16;1-14-12-20-18(13-19(14)25-7)21(24-28-22(3,4)23(5,6)29-24)15(2)26(20)16-8-10-17(27)11-9-16;1-4-6(10)3-2-5(9)7(4)8/h2*9-12,16-17,29H,5-8,26H2,1-3H3;12-13,16-17,27H,8-11H2,1-6H3;2-3H,10H2,1H3
• InChIKey: GTRQMTHSOBGEAM-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 185.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.35
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The IUPAC name of bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol (CID 158362999) is bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol.

What is the SMILES notation for bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The canonical SMILES for bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol is Cc1c(N)ccc(F)c1Br.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3C)c(C)n(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3C)c(C)n(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c(C)n(C3CCC(O)CC3)c2cc1C.

What is the InChIKey of bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The InChIKey is GTRQMTHSOBGEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26FN3O.C23H31BN2O3.C7H7BrFN/c2*1-13-11-22-18(12-21(13)27-4)24(23-14(2)20(26)10-9-19(23)25)15(3)28(22)16-5-7-17(29)8-6-16;1-14-12-20-18(13-19(14)25-7)21(24-28-22(3,4)23(5,6)29-24)15(2)26(20)16-8-10-17(27)11-9-16;1-4-6(10)3-2-5(9)7(4)8/h2*9-12,16-17,29H,5-8,26H2,1-3H3;12-13,16-17,27H,8-11H2,1-6H3;2-3H,10H2,1H3.

What are the key properties of bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol has a molecular weight of 1381.35 g/mol, XLogP of 19.03, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[3-(3-amino-6-fluoro-2-methylphenyl)-5-isocyano-2,6-dimethylindol-1-yl]cyclohexan-1-ol);3-bromo-4-fluoro-2-methylaniline;4-[5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 158362999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).