3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline

C40H33BN4O2 — CID 140797030

About 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline

3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline (PubChem CID 140797030) has the molecular formula C40H33BN4O2 and a molecular weight of 612.54 g/mol. Its IUPAC name is 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline.

Molecular Properties

• Compound Name: 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline
• PubChem CID: 140797030
• Molecular Formula: C40H33BN4O2
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.27
• IUPAC Name: 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline
• SMILES: CC1(C)OB(c2cccc(-c3ccc(-c4nc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)n4)cc3)c2)OC1(C)C
• InChI: InChI=1S/C40H33BN4O2/c1-39(2)40(3,4)47-41(46-39)33-15-9-14-28(20-33)26-16-18-27(19-17-26)38-44-36(34-21-29-10-5-7-12-31(29)24-42-34)23-37(45-38)35-22-30-11-6-8-13-32(30)25-43-35/h5-25H,1-4H3
• InChIKey: YAKJHUQAAVXRCM-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline?

The IUPAC name of 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline (CID 140797030) is 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline.

What is the SMILES notation for 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline?

The canonical SMILES for 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline is CC1(C)OB(c2cccc(-c3ccc(-c4nc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)n4)cc3)c2)OC1(C)C.

What is the InChIKey of 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline?

The InChIKey is YAKJHUQAAVXRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN4O2/c1-39(2)40(3,4)47-41(46-39)33-15-9-14-28(20-33)26-16-18-27(19-17-26)38-44-36(34-21-29-10-5-7-12-31(29)24-42-34)23-37(45-38)35-22-30-11-6-8-13-32(30)25-43-35/h5-25H,1-4H3.

What are the key properties of 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline?

3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline has a molecular weight of 612.54 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-isoquinolin-3-yl-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidin-4-yl]isoquinoline is sourced from PubChem (CID 140797030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).