2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C64H62BClN2O6 — CID 162222206

About 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162222206) has the molecular formula C64H62BClN2O6 and a molecular weight of 1005.50 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 162222206
• Molecular Formula: C64H62BClN2O6
• Molecular Weight: 1005.50 g/mol
• Exact Mass: 1004.46
• IUPAC Name: 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc3c2oc2c3ccc3c4ccccc4oc32)OC1(C)C.[2H]C([2H])(c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4oc32)ncc1C)C(C)(C)C.[2H]C([2H])(c1cc(Cl)ncc1C)C(C)(C)C
• InChI: InChI=1S/C29H25NO2.C24H21BO4.C11H16ClN/c1-17-16-30-24(14-18(17)15-29(2,3)4)23-10-7-9-20-22-13-12-21-19-8-5-6-11-25(19)31-27(21)28(22)32-26(20)23;1-23(2)24(3,4)29-25(28-23)18-10-7-9-15-17-13-12-16-14-8-5-6-11-19(14)26-21(16)22(17)27-20(15)18;1-8-7-13-10(12)5-9(8)6-11(2,3)4/h5-14,16H,15H2,1-4H3;5-13H,1-4H3;5,7H,6H2,1-4H3/i15D2;;6D2
• InChIKey: ZUGTVXCSZHOQQQ-MPCFVGRWSA-N
• XLogP: 17.86
• TPSA: 96.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.50
LogP ≤ 5	17.86
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-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162222206) is 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2oc2c3ccc3c4ccccc4oc32)OC1(C)C.[2H]C([2H])(c1cc(-c2cccc3c2oc2c3ccc3c4ccccc4oc32)ncc1C)C(C)(C)C.[2H]C([2H])(c1cc(Cl)ncc1C)C(C)(C)C.

What is the InChIKey of 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is ZUGTVXCSZHOQQQ-MPCFVGRWSA-N. The full InChI is InChI=1S/C29H25NO2.C24H21BO4.C11H16ClN/c1-17-16-30-24(14-18(17)15-29(2,3)4)23-10-7-9-20-22-13-12-21-19-8-5-6-11-25(19)31-27(21)28(22)32-26(20)23;1-23(2)24(3,4)29-25(28-23)18-10-7-9-15-17-13-12-16-14-8-5-6-11-19(14)26-21(16)22(17)27-20(15)18;1-8-7-13-10(12)5-9(8)6-11(2,3)4/h5-14,16H,15H2,1-4H3;5-13H,1-4H3;5,7H,6H2,1-4H3/i15D2;;6D2.

What are the key properties of 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1005.50 g/mol, XLogP of 17.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-methylpyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-methylpyridine;2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162222206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).