5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile

C87H105BBrN9O5 — CID 157456939

About 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile

5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (PubChem CID 157456939) has the molecular formula C87H105BBrN9O5 and a molecular weight of 1447.57 g/mol. Its IUPAC name is 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• PubChem CID: 157456939
• Molecular Formula: C87H105BBrN9O5
• Molecular Weight: 1447.57 g/mol
• Exact Mass: 1445.75
• IUPAC Name: 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• SMILES: CC1(C)CNc2cccc(Br)c2C1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CC(C)(C)CN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CC(C)(C)CN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2C1CCC(O)CC1
• InChI: InChI=1S/2C27H31N3O.C22H29BN2O3.C11H14BrN/c2*1-17-11-26-22(12-18(17)14-28)24(15-30(26)19-7-9-20(31)10-8-19)21-5-4-6-25-23(21)13-27(2,3)16-29-25;1-14-10-20-18(11-15(14)12-24)19(23-27-21(2,3)22(4,5)28-23)13-25(20)16-6-8-17(26)9-7-16;1-11(2)6-8-9(12)4-3-5-10(8)13-7-11/h2*4-6,11-12,15,19-20,29,31H,7-10,13,16H2,1-3H3;10-11,13,16-17,26H,6-9H2,1-5H3;3-5,13H,6-7H2,1-2H3
• InChIKey: BTLXIKGMQYVLAV-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 201.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.57
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The IUPAC name of 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (CID 157456939) is 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile.

What is the SMILES notation for 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The canonical SMILES for 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is CC1(C)CNc2cccc(Br)c2C1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CC(C)(C)CN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CC(C)(C)CN3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2C1CCC(O)CC1.

What is the InChIKey of 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The InChIKey is BTLXIKGMQYVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31N3O.C22H29BN2O3.C11H14BrN/c2*1-17-11-26-22(12-18(17)14-28)24(15-30(26)19-7-9-20(31)10-8-19)21-5-4-6-25-23(21)13-27(2,3)16-29-25;1-14-10-20-18(11-15(14)12-24)19(23-27-21(2,3)22(4,5)28-23)13-25(20)16-6-8-17(26)9-7-16;1-11(2)6-8-9(12)4-3-5-10(8)13-7-11/h2*4-6,11-12,15,19-20,29,31H,7-10,13,16H2,1-3H3;10-11,13,16-17,26H,6-9H2,1-5H3;3-5,13H,6-7H2,1-2H3.

What are the key properties of 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile has a molecular weight of 1447.57 g/mol, XLogP of 18.96, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3,3-dimethyl-2,4-dihydro-1H-quinoline;bis(3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile);1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is sourced from PubChem (CID 157456939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).