4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

C42H32BN5O2 — CID 165016760

About 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 165016760) has the molecular formula C42H32BN5O2 and a molecular weight of 649.56 g/mol. Its IUPAC name is 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• PubChem CID: 165016760
• Molecular Formula: C42H32BN5O2
• Molecular Weight: 649.56 g/mol
• Exact Mass: 649.26
• IUPAC Name: 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5cccc(B6OC(C)(C)C(C)(C)O6)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C42H32BN5O2/c1-25-22-34-40(48-39(27-16-14-26(24-44)15-17-27)38(47-34)28-18-20-31(45-6)21-19-28)36-32-12-7-8-13-33(32)46-37(35(25)36)29-10-9-11-30(23-29)43-49-41(2,3)42(4,5)50-43/h7-23H,1-5H3
• InChIKey: KNSSCXYWDWTRLS-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 85.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.56
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The IUPAC name of 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 165016760) is 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

What is the SMILES notation for 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The canonical SMILES for 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5cccc(B6OC(C)(C)C(C)(C)O6)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The InChIKey is KNSSCXYWDWTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BN5O2/c1-25-22-34-40(48-39(27-16-14-26(24-44)15-17-27)38(47-34)28-18-20-31(45-6)21-19-28)36-32-12-7-8-13-33(32)46-37(35(25)36)29-10-9-11-30(23-29)43-49-41(2,3)42(4,5)50-43/h7-23H,1-5H3.

What are the key properties of 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 649.56 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-isocyanophenyl)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 165016760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).