9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole

C60H65B2N — CID 140835311

About 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole

9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole (PubChem CID 140835311) has the molecular formula C60H65B2N and a molecular weight of 821.81 g/mol. Its IUPAC name is 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole
• PubChem CID: 140835311
• Molecular Formula: C60H65B2N
• Molecular Weight: 821.81 g/mol
• Exact Mass: 821.53
• IUPAC Name: 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C60H65B2N/c1-36(2)44-31-49(38(5)6)59(50(32-44)39(7)8)61-53-21-15-16-22-54(53)62(60-51(40(9)10)33-45(37(3)4)34-52(60)41(11)12)56-35-43(27-30-55(56)61)42-25-28-46(29-26-42)63-57-23-17-13-19-47(57)48-20-14-18-24-58(48)63/h13-41H,1-12H3
• InChIKey: MQQIVOTXAAUESO-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.81
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole (CID 140835311) is 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole is CC(C)c1cc(C(C)C)c(B2c3ccccc3B(c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc32)c(C(C)C)c1.

What is the InChIKey of 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole?

The InChIKey is MQQIVOTXAAUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65B2N/c1-36(2)44-31-49(38(5)6)59(50(32-44)39(7)8)61-53-21-15-16-22-54(53)62(60-51(40(9)10)33-45(37(3)4)34-52(60)41(11)12)56-35-43(27-30-55(56)61)42-25-28-46(29-26-42)63-57-23-17-13-19-47(57)48-20-14-18-24-58(48)63/h13-41H,1-12H3.

What are the key properties of 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole?

9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole has a molecular weight of 821.81 g/mol, XLogP of 12.54, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]phenyl]carbazole is sourced from PubChem (CID 140835311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).