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

C45H34BClN4O3 — CID 174073046

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

9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole (PubChem CID 174073046) has the molecular formula C45H34BClN4O3 and a molecular weight of 725.06 g/mol. Its IUPAC name is 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole
• PubChem CID: 174073046
• Molecular Formula: C45H34BClN4O3
• Molecular Weight: 725.06 g/mol
• Exact Mass: 724.24
• IUPAC Name: 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole
• SMILES: CC1(C)OB(c2ccc3c(c2)oc2cc(-n4c5ccccc5c5ccccc54)ccc23)OC1(C)Cc1ccc(-c2nc(Cl)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H34BClN4O3/c1-44(2)45(3,27-28-17-19-30(20-18-28)42-48-41(49-43(47)50-42)29-11-5-4-6-12-29)54-46(53-44)31-21-23-35-36-24-22-32(26-40(36)52-39(35)25-31)51-37-15-9-7-13-33(37)34-14-8-10-16-38(34)51/h4-26H,27H2,1-3H3
• InChIKey: YPKYVUKNYGTXHB-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 75.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.06
LogP ≤ 5	10.38
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-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole?

The IUPAC name of 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole (CID 174073046) is 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole.

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

The canonical SMILES for 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole is CC1(C)OB(c2ccc3c(c2)oc2cc(-n4c5ccccc5c5ccccc54)ccc23)OC1(C)Cc1ccc(-c2nc(Cl)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is YPKYVUKNYGTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34BClN4O3/c1-44(2)45(3,27-28-17-19-30(20-18-28)42-48-41(49-43(47)50-42)29-11-5-4-6-12-29)54-46(53-44)31-21-23-35-36-24-22-32(26-40(36)52-39(35)25-31)51-37-15-9-7-13-33(37)34-14-8-10-16-38(34)51/h4-26H,27H2,1-3H3.

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

9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole has a molecular weight of 725.06 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[4-[[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]methyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 174073046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).