5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole

C32H29BN2O2 — CID 146987468

About 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole

5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole (PubChem CID 146987468) has the molecular formula C32H29BN2O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole.

Molecular Properties

• Compound Name: 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
• PubChem CID: 146987468
• Molecular Formula: C32H29BN2O2
• Molecular Weight: 484.41 g/mol
• Exact Mass: 484.23
• IUPAC Name: 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
• SMILES: CC1(C)OB(c2ccc3c(c2)c2c4ccccc4n(-c4ccccc4)c2n3-c2ccccc2)OC1(C)C
• InChI: InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)22-19-20-28-26(21-22)29-25-17-11-12-18-27(25)34(23-13-7-5-8-14-23)30(29)35(28)24-15-9-6-10-16-24/h5-21H,1-4H3
• InChIKey: APNRBDUSCOUMMN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	7.03
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 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole?

The IUPAC name of 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole (CID 146987468) is 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole.

What is the SMILES notation for 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole?

The canonical SMILES for 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole is CC1(C)OB(c2ccc3c(c2)c2c4ccccc4n(-c4ccccc4)c2n3-c2ccccc2)OC1(C)C.

What is the InChIKey of 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole?

The InChIKey is APNRBDUSCOUMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)22-19-20-28-26(21-22)29-25-17-11-12-18-27(25)34(23-13-7-5-8-14-23)30(29)35(28)24-15-9-6-10-16-24/h5-21H,1-4H3.

What are the key properties of 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole?

5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole has a molecular weight of 484.41 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole is sourced from PubChem (CID 146987468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).