5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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

C89H101BBrN7O5 — CID 158333021

About 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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 158333021) has the molecular formula C89H101BBrN7O5 and a molecular weight of 1439.55 g/mol. Its IUPAC name is 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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: 158333021
• Molecular Formula: C89H101BBrN7O5
• Molecular Weight: 1439.55 g/mol
• Exact Mass: 1437.71
• IUPAC Name: 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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)C=Cc2c(Br)cccc2N1.Cc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)C3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)C3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2C1CCC(O)CC1
• InChI: InChI=1S/2C28H30N2O.C22H29BN2O3.C11H12BrN/c2*1-18-13-27-25(14-20(18)16-29)26(17-30(27)21-7-9-22(31)10-8-21)24-6-4-5-19-15-28(2,3)12-11-23(19)24;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)7-6-8-9(12)4-3-5-10(8)13-11/h2*4-6,11-14,17,21-22,31H,7-10,15H2,1-3H3;10-11,13,16-17,26H,6-9H2,1-5H3;3-7,13H,1-2H3
• InChIKey: GQFUXRGLPWLIAD-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 177.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.55
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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 158333021) is 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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)C=Cc2c(Br)cccc2N1.Cc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)C3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)C3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2C1CCC(O)CC1.

What is the InChIKey of 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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 GQFUXRGLPWLIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N2O.C22H29BN2O3.C11H12BrN/c2*1-18-13-27-25(14-20(18)16-29)26(17-30(27)21-7-9-22(31)10-8-21)24-6-4-5-19-15-28(2,3)12-11-23(19)24;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)7-6-8-9(12)4-3-5-10(8)13-11/h2*4-6,11-14,17,21-22,31H,7-10,15H2,1-3H3;10-11,13,16-17,26H,6-9H2,1-5H3;3-7,13H,1-2H3.

What are the key properties of 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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 1439.55 g/mol, XLogP of 20.38, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2,2-dimethyl-1H-quinoline;bis(3-(6,6-dimethyl-5H-naphthalen-1-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 158333021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).