11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

C51H38BN5O3 — CID 165166724

About 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole

11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (PubChem CID 165166724) has the molecular formula C51H38BN5O3 and a molecular weight of 779.71 g/mol. Its IUPAC name is 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• PubChem CID: 165166724
• Molecular Formula: C51H38BN5O3
• Molecular Weight: 779.71 g/mol
• Exact Mass: 779.31
• IUPAC Name: 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
• SMILES: CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9ccccc9)c8c76)n5)c4c3c2)OC1(C)C
• InChI: InChI=1S/C51H38BN5O3/c1-50(2)51(3,4)60-52(59-50)32-26-29-42-39(30-32)44-38(22-15-25-43(44)58-42)48-53-47(31-16-7-5-8-17-31)54-49(55-48)57-41-24-14-12-21-35(41)37-28-27-36-34-20-11-13-23-40(34)56(45(36)46(37)57)33-18-9-6-10-19-33/h5-30H,1-4H3
• InChIKey: DTFATADYVVBJPI-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 80.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.71
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The IUPAC name of 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole (CID 165166724) is 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The canonical SMILES for 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9ccccc9)c8c76)n5)c4c3c2)OC1(C)C.

What is the InChIKey of 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

The InChIKey is DTFATADYVVBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38BN5O3/c1-50(2)51(3,4)60-52(59-50)32-26-29-42-39(30-32)44-38(22-15-25-43(44)58-42)48-53-47(31-16-7-5-8-17-31)54-49(55-48)57-41-24-14-12-21-35(41)37-28-27-36-34-20-11-13-23-40(34)56(45(36)46(37)57)33-18-9-6-10-19-33/h5-30H,1-4H3.

What are the key properties of 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole?

11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole has a molecular weight of 779.71 g/mol, XLogP of 11.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 165166724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).