3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine

C41H47B2ClN2O4 — CID 90726815

About 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine

3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine (PubChem CID 90726815) has the molecular formula C41H47B2ClN2O4 and a molecular weight of 688.91 g/mol. Its IUPAC name is 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine
• PubChem CID: 90726815
• Molecular Formula: C41H47B2ClN2O4
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.34
• IUPAC Name: 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine
• SMILES: CC1CC=NC=C1c1cccc(C2C=C(c3cc(CC4(C)OB(B5OC(C)(C)C(C)(C)O5)OC4(C)C)cc(-c4cccnc4)c3)C=C(Cl)C2)c1
• InChI: InChI=1S/C41H47B2ClN2O4/c1-27-14-16-46-26-37(27)30-12-9-11-29(19-30)34-21-35(23-36(44)22-34)33-18-28(17-32(20-33)31-13-10-15-45-25-31)24-41(8)40(6,7)49-43(50-41)42-47-38(2,3)39(4,5)48-42/h9-13,15-21,23,25-27,34H,14,22,24H2,1-8H3
• InChIKey: VEHQVHRNJCRGAQ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 62.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	9.68
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-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine?

The IUPAC name of 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine (CID 90726815) is 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine.

What is the SMILES notation for 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine?

The canonical SMILES for 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine is CC1CC=NC=C1c1cccc(C2C=C(c3cc(CC4(C)OB(B5OC(C)(C)C(C)(C)O5)OC4(C)C)cc(-c4cccnc4)c3)C=C(Cl)C2)c1.

What is the InChIKey of 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine?

The InChIKey is VEHQVHRNJCRGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47B2ClN2O4/c1-27-14-16-46-26-37(27)30-12-9-11-29(19-30)34-21-35(23-36(44)22-34)33-18-28(17-32(20-33)31-13-10-15-45-25-31)24-41(8)40(6,7)49-43(50-41)42-47-38(2,3)39(4,5)48-42/h9-13,15-21,23,25-27,34H,14,22,24H2,1-8H3.

What are the key properties of 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine?

3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine has a molecular weight of 688.91 g/mol, XLogP of 9.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-chloro-3-[3-(4-methyl-3,4-dihydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-5-[[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]methyl]phenyl]pyridine is sourced from PubChem (CID 90726815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).