5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C37H33BN2O2 — CID 142353596

About 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 142353596) has the molecular formula C37H33BN2O2 and a molecular weight of 548.50 g/mol. Its IUPAC name is 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 142353596
• Molecular Formula: C37H33BN2O2
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.26
• IUPAC Name: 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2ccc(-c3c4c(c(-c5ccccc5)c5ccccc35)C=C(c3ccncc3)C=CC4)cn2)OC1(C)C
• InChI: InChI=1S/C37H33BN2O2/c1-36(2)37(3,4)42-38(41-36)33-18-17-28(24-40-33)35-30-15-9-8-14-29(30)34(26-11-6-5-7-12-26)32-23-27(13-10-16-31(32)35)25-19-21-39-22-20-25/h5-15,17-24H,16H2,1-4H3
• InChIKey: WSSRPRTZCRUNIY-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 142353596) is 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(-c3c4c(c(-c5ccccc5)c5ccccc35)C=C(c3ccncc3)C=CC4)cn2)OC1(C)C.

What is the InChIKey of 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is WSSRPRTZCRUNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BN2O2/c1-36(2)37(3,4)42-38(41-36)33-18-17-28(24-40-33)35-30-15-9-8-14-29(30)34(26-11-6-5-7-12-26)32-23-27(13-10-16-31(32)35)25-19-21-39-22-20-25/h5-15,17-24H,16H2,1-4H3.

What are the key properties of 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 548.50 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-phenyl-7-pyridin-4-yl-10H-cyclohepta[b]naphthalen-11-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 142353596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).