4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane

C72H84B2ClN3O4 — CID 159401724

About 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane

4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane (PubChem CID 159401724) has the molecular formula C72H84B2ClN3O4 and a molecular weight of 1112.56 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane
• PubChem CID: 159401724
• Molecular Formula: C72H84B2ClN3O4
• Molecular Weight: 1112.56 g/mol
• Exact Mass: 1111.63
• IUPAC Name: 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane
• SMILES: C.CC(C)(C)c1ccnc(-c2cccc(-c3cccc4ccc(-c5cc(C(C)(C)C)ccn5)cc34)c2)c1.CC(C)(C)c1ccnc(Cl)c1.CC1(C)OB(c2cccc(-c3cccc4ccc(B5OC(C)(C)C(C)(C)O5)cc34)c2)OC1(C)C
• InChI: InChI=1S/C34H34N2.C28H34B2O4.C9H12ClN.CH4/c1-33(2,3)27-15-17-35-31(21-27)25-11-7-10-24(19-25)29-12-8-9-23-13-14-26(20-30(23)29)32-22-28(16-18-36-32)34(4,5)6;1-25(2)26(3,4)32-29(31-25)21-13-9-12-20(17-21)23-14-10-11-19-15-16-22(18-24(19)23)30-33-27(5,6)28(7,8)34-30;1-9(2,3)7-4-5-11-8(10)6-7;/h7-22H,1-6H3;9-18H,1-8H3;4-6H,1-3H3;1H4
• InChIKey: LNKRDDCWJZITOU-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 75.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.56
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane (CID 159401724) is 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane is C.CC(C)(C)c1ccnc(-c2cccc(-c3cccc4ccc(-c5cc(C(C)(C)C)ccn5)cc34)c2)c1.CC(C)(C)c1ccnc(Cl)c1.CC1(C)OB(c2cccc(-c3cccc4ccc(B5OC(C)(C)C(C)(C)O5)cc34)c2)OC1(C)C.

What is the InChIKey of 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane?

The InChIKey is LNKRDDCWJZITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2.C28H34B2O4.C9H12ClN.CH4/c1-33(2,3)27-15-17-35-31(21-27)25-11-7-10-24(19-25)29-12-8-9-23-13-14-26(20-30(23)29)32-22-28(16-18-36-32)34(4,5)6;1-25(2)26(3,4)32-29(31-25)21-13-9-12-20(17-21)23-14-10-11-19-15-16-22(18-24(19)23)30-33-27(5,6)28(7,8)34-30;1-9(2,3)7-4-5-11-8(10)6-7;/h7-22H,1-6H3;9-18H,1-8H3;4-6H,1-3H3;1H4.

What are the key properties of 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane?

4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 1112.56 g/mol, XLogP of 18.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]phenyl]pyridine;4-tert-butyl-2-chloropyridine;methane;4,4,5,5-tetramethyl-2-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159401724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).