5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole

C36H33BN2O2 — CID 166009382

About 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole

5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole (PubChem CID 166009382) has the molecular formula C36H33BN2O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole
• PubChem CID: 166009382
• Molecular Formula: C36H33BN2O2
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.26
• IUPAC Name: 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole
• SMILES: CC1(C)OB(c2ccc3c(c2)C2C=c4c(n(-c5ccccc5)c5ccccc45)=CC2N3c2ccccc2)OC1(C)C
• InChI: InChI=1S/C36H33BN2O2/c1-35(2)36(3,4)41-37(40-35)24-19-20-32-28(21-24)30-22-29-27-17-11-12-18-31(27)38(25-13-7-5-8-14-25)33(29)23-34(30)39(32)26-15-9-6-10-16-26/h5-23,30,34H,1-4H3
• InChIKey: ZMRVXNWHRHRGFG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	5.81
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 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole?

The IUPAC name of 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole (CID 166009382) is 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole.

What is the SMILES notation for 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole?

The canonical SMILES for 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole is CC1(C)OB(c2ccc3c(c2)C2C=c4c(n(-c5ccccc5)c5ccccc45)=CC2N3c2ccccc2)OC1(C)C.

What is the InChIKey of 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole?

The InChIKey is ZMRVXNWHRHRGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BN2O2/c1-35(2)36(3,4)41-37(40-35)24-19-20-32-28(21-24)30-22-29-27-17-11-12-18-31(27)38(25-13-7-5-8-14-25)33(29)23-34(30)39(32)26-15-9-6-10-16-26/h5-23,30,34H,1-4H3.

What are the key properties of 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole?

5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole has a molecular weight of 536.48 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5a,12a-dihydroindolo[2,3-b]carbazole is sourced from PubChem (CID 166009382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).