bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol

C72H75BBrF6N9O5 — CID 159488641

About bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol

bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol (PubChem CID 159488641) has the molecular formula C72H75BBrF6N9O5 and a molecular weight of 1351.15 g/mol. Its IUPAC name is bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-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-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
• PubChem CID: 159488641
• Molecular Formula: C72H75BBrF6N9O5
• Molecular Weight: 1351.15 g/mol
• Exact Mass: 1349.51
• IUPAC Name: bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
• SMILES: Nc1ccc(F)c(Br)c1F.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CCC(O)CC3)c2cc1C
• InChI: InChI=1S/C22H29BN2O3.2C22H21F2N3O.C6H4BrF2N/c1-14-11-20-17(12-19(14)24-6)18(23-27-21(2,3)22(4,5)28-23)13-25(20)15-7-9-16(26)10-8-15;2*1-12-9-20-15(10-19(12)26-2)16(21-17(23)7-8-18(25)22(21)24)11-27(20)13-3-5-14(28)6-4-13;7-5-3(8)1-2-4(10)6(5)9/h11-13,15-16,26H,7-10H2,1-5H3;2*7-11,13-14,28H,3-6,25H2,1H3;1-2H,10H2
• InChIKey: LXXCGXHNWCRHAU-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 185.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.15
LogP ≤ 5	17.59
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-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-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol (CID 159488641) is bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-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-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-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-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol is Nc1ccc(F)c(Br)c1F.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(-c3c(F)ccc(N)c3F)cn(C3CCC(O)CC3)c2cc1C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CCC(O)CC3)c2cc1C.

What is the InChIKey of bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

The InChIKey is LXXCGXHNWCRHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O3.2C22H21F2N3O.C6H4BrF2N/c1-14-11-20-17(12-19(14)24-6)18(23-27-21(2,3)22(4,5)28-23)13-25(20)15-7-9-16(26)10-8-15;2*1-12-9-20-15(10-19(12)26-2)16(21-17(23)7-8-18(25)22(21)24)11-27(20)13-3-5-14(28)6-4-13;7-5-3(8)1-2-4(10)6(5)9/h11-13,15-16,26H,7-10H2,1-5H3;2*7-11,13-14,28H,3-6,25H2,1H3;1-2H,10H2.

What are the key properties of bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol?

bis(4-[3-(3-amino-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol has a molecular weight of 1351.15 g/mol, XLogP of 17.59, 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-2,6-difluorophenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol);3-bromo-2,4-difluoroaniline;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 159488641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).