2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C48H64BBrN4O2 — CID 160745451

About 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 160745451) has the molecular formula C48H64BBrN4O2 and a molecular weight of 819.78 g/mol. Its IUPAC name is 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 160745451
• Molecular Formula: C48H64BBrN4O2
• Molecular Weight: 819.78 g/mol
• Exact Mass: 818.43
• IUPAC Name: 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC(C)Cc1cc(N)c(Br)cc1CC(C)C.CC(C)Cc1cc2nc(N)c3ccccc3c2cc1CC(C)C.CC1(C)OB(c2ccccc2C#N)OC1(C)C
• InChI: InChI=1S/C21H26N2.C14H22BrN.C13H16BNO2/c1-13(2)9-15-11-19-17-7-5-6-8-18(17)21(22)23-20(19)12-16(15)10-14(3)4;1-9(2)5-11-7-13(15)14(16)8-12(11)6-10(3)4;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8,11-14H,9-10H2,1-4H3,(H2,22,23);7-10H,5-6,16H2,1-4H3;5-8H,1-4H3
• InChIKey: RWDFVHCFCHTXID-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.78
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 160745451) is 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC(C)Cc1cc(N)c(Br)cc1CC(C)C.CC(C)Cc1cc2nc(N)c3ccccc3c2cc1CC(C)C.CC1(C)OB(c2ccccc2C#N)OC1(C)C.

What is the InChIKey of 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is RWDFVHCFCHTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2.C14H22BrN.C13H16BNO2/c1-13(2)9-15-11-19-17-7-5-6-8-18(17)21(22)23-20(19)12-16(15)10-14(3)4;1-9(2)5-11-7-13(15)14(16)8-12(11)6-10(3)4;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8,11-14H,9-10H2,1-4H3,(H2,22,23);7-10H,5-6,16H2,1-4H3;5-8H,1-4H3.

What are the key properties of 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 819.78 g/mol, XLogP of 11.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 160745451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).