9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole

C45H35BN4O3 — CID 147372231

About 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole

9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 147372231) has the molecular formula C45H35BN4O3 and a molecular weight of 690.61 g/mol. Its IUPAC name is 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 147372231
• Molecular Formula: C45H35BN4O3
• Molecular Weight: 690.61 g/mol
• Exact Mass: 690.28
• IUPAC Name: 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: CC1(C)OB(c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)n4)c23)OC1(C)C
• InChI: InChI=1S/C45H35BN4O3/c1-44(2)45(3,4)53-46(52-44)30-24-25-34-39(27-30)51-38-23-13-20-35(40(34)38)43-48-41(28-14-6-5-7-15-28)47-42(49-43)29-16-12-17-31(26-29)50-36-21-10-8-18-32(36)33-19-9-11-22-37(33)50/h5-27H,1-4H3
• InChIKey: DJIAIZDPXHLCQV-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 75.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.61
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 147372231) is 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole is CC1(C)OB(c2ccc3c(c2)oc2cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)n4)c23)OC1(C)C.

What is the InChIKey of 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is DJIAIZDPXHLCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35BN4O3/c1-44(2)45(3,4)53-46(52-44)30-24-25-34-39(27-30)51-38-23-13-20-35(40(34)38)43-48-41(28-14-6-5-7-15-28)47-42(49-43)29-16-12-17-31(26-29)50-36-21-10-8-18-32(36)33-19-9-11-22-37(33)50/h5-27H,1-4H3.

What are the key properties of 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole?

9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 690.61 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 147372231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).