2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C66H53BClN4O2- — CID 165099498

About 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 165099498) has the molecular formula C66H53BClN4O2- and a molecular weight of 980.44 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 165099498
• Molecular Formula: C66H53BClN4O2-
• Molecular Weight: 980.44 g/mol
• Exact Mass: 979.40
• IUPAC Name: 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.Cc1cc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)ncc1-c1ccccc1.Cc1cc(Cl)ncc1-c1ccccc1.[H-]
• InChI: InChI=1S/C30H20N2.C24H22BNO2.C12H10ClN.H/c1-19-16-27(31-18-26(19)20-8-3-2-4-9-20)21-14-15-29-25(17-21)24-12-7-11-23-22-10-5-6-13-28(22)32(29)30(23)24;1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;1-9-7-12(13)14-8-11(9)10-5-3-2-4-6-10;/h2-18H,1H3;5-14H,1-4H3;2-8H,1H3;/q;;;-1
• InChIKey: YBUXRPSVKCULIG-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 53.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.44
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 165099498) is 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CC1(C)OB(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)OC1(C)C.Cc1cc(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)ncc1-c1ccccc1.Cc1cc(Cl)ncc1-c1ccccc1.[H-].

What is the InChIKey of 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is YBUXRPSVKCULIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2.C24H22BNO2.C12H10ClN.H/c1-19-16-27(31-18-26(19)20-8-3-2-4-9-20)21-14-15-29-25(17-21)24-12-7-11-23-22-10-5-6-13-28(22)32(29)30(23)24;1-23(2)24(3,4)28-25(27-23)15-12-13-21-19(14-15)18-10-7-9-17-16-8-5-6-11-20(16)26(21)22(17)18;1-9-7-12(13)14-8-11(9)10-5-3-2-4-6-10;/h2-18H,1H3;5-14H,1-4H3;2-8H,1H3;/q;;;-1.

What are the key properties of 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 980.44 g/mol, XLogP of 16.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 165099498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).