2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C32H38BClN6O2 — CID 157412280

About 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 157412280) has the molecular formula C32H38BClN6O2 and a molecular weight of 584.96 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• PubChem CID: 157412280
• Molecular Formula: C32H38BClN6O2
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.28
• IUPAC Name: 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• SMILES: CC1(C)OB(c2cncnc2)OC1(C)C.Clc1ccc2c(n1)CCCC2.c1ncc(-c2ccc3c(n2)CCCC3)cn1
• InChI: InChI=1S/C13H13N3.C10H15BN2O2.C9H10ClN/c1-2-4-12-10(3-1)5-6-13(16-12)11-7-14-9-15-8-11;1-9(2)10(3,4)15-11(14-9)8-5-12-7-13-6-8;10-9-6-5-7-3-1-2-4-8(7)11-9/h5-9H,1-4H2;5-7H,1-4H3;5-6H,1-4H2
• InChIKey: BOKRQMCFKZEVLZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The IUPAC name of 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 157412280) is 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

What is the SMILES notation for 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The canonical SMILES for 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC1(C)OB(c2cncnc2)OC1(C)C.Clc1ccc2c(n1)CCCC2.c1ncc(-c2ccc3c(n2)CCCC3)cn1.

What is the InChIKey of 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The InChIKey is BOKRQMCFKZEVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.C10H15BN2O2.C9H10ClN/c1-2-4-12-10(3-1)5-6-13(16-12)11-7-14-9-15-8-11;1-9(2)10(3,4)15-11(14-9)8-5-12-7-13-6-8;10-9-6-5-7-3-1-2-4-8(7)11-9/h5-9H,1-4H2;5-7H,1-4H3;5-6H,1-4H2.

What are the key properties of 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 584.96 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5,6,7,8-tetrahydroquinoline;2-pyrimidin-5-yl-5,6,7,8-tetrahydroquinoline;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 157412280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).