3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine

C44H47B2ClN2O4 — CID 91415709

About 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine

3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine (PubChem CID 91415709) has the molecular formula C44H47B2ClN2O4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine
• PubChem CID: 91415709
• Molecular Formula: C44H47B2ClN2O4
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.34
• IUPAC Name: 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine
• SMILES: CC(C)C1CC2(Cc3cc(-c4cc(Cl)cc(-c5cccc(-c6cccnc6)c5)c4)cc(-c4cccnc4)c31)OB(B1OC(C)(C)C(C)(C)O1)OC2(C)C
• InChI: InChI=1S/C44H47B2ClN2O4/c1-28(2)39-25-44(43(7,8)52-46(53-44)45-50-41(3,4)42(5,6)51-45)24-36-20-35(23-38(40(36)39)32-15-11-17-49-27-32)34-19-33(21-37(47)22-34)30-13-9-12-29(18-30)31-14-10-16-48-26-31/h9-23,26-28,39H,24-25H2,1-8H3
• InChIKey: LQDHDUMBRGAGQS-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	10.71
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-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine?

The IUPAC name of 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine (CID 91415709) is 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine.

What is the SMILES notation for 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine?

The canonical SMILES for 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine is CC(C)C1CC2(Cc3cc(-c4cc(Cl)cc(-c5cccc(-c6cccnc6)c5)c4)cc(-c4cccnc4)c31)OB(B1OC(C)(C)C(C)(C)O1)OC2(C)C.

What is the InChIKey of 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine?

The InChIKey is LQDHDUMBRGAGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47B2ClN2O4/c1-28(2)39-25-44(43(7,8)52-46(53-44)45-50-41(3,4)42(5,6)51-45)24-36-20-35(23-38(40(36)39)32-15-11-17-49-27-32)34-19-33(21-37(47)22-34)30-13-9-12-29(18-30)31-14-10-16-48-26-31/h9-23,26-28,39H,24-25H2,1-8H3.

What are the key properties of 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine?

3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine has a molecular weight of 724.95 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-chloro-5-[5,5-dimethyl-5'-propan-2-yl-4'-pyridin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3,2-dioxaborolane-4,7'-6,8-dihydro-5H-naphthalene]-2'-yl]phenyl]phenyl]pyridine is sourced from PubChem (CID 91415709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).