9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole

C49H27FN4O — CID 140850534

About 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole

9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole (PubChem CID 140850534) has the molecular formula C49H27FN4O and a molecular weight of 706.78 g/mol. Its IUPAC name is 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole.

Molecular Properties

• Compound Name: 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole
• PubChem CID: 140850534
• Molecular Formula: C49H27FN4O
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.22
• IUPAC Name: 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1
• InChI: InChI=1S/C49H27FN4O/c1-51-30-19-22-46-38(25-30)37-24-29(50)18-21-45(37)52(46)31-20-23-48-39(26-31)40-27-32(53-41-14-6-2-10-33(41)34-11-3-7-15-42(34)53)28-47(49(40)55-48)54-43-16-8-4-12-35(43)36-13-5-9-17-44(36)54/h2-28H
• InChIKey: ZKUYZCZSVKZSJC-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 32.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole?

The IUPAC name of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole (CID 140850534) is 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole.

What is the SMILES notation for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole?

The canonical SMILES for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(F)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1.

What is the InChIKey of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole?

The InChIKey is ZKUYZCZSVKZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27FN4O/c1-51-30-19-22-46-38(25-30)37-24-29(50)18-21-45(37)52(46)31-20-23-48-39(26-31)40-27-32(53-41-14-6-2-10-33(41)34-11-3-7-15-42(34)53)28-47(49(40)55-48)54-43-16-8-4-12-35(43)36-13-5-9-17-44(36)54/h2-28H.

What are the key properties of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole?

9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole has a molecular weight of 706.78 g/mol, XLogP of 13.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-3-fluoro-6-isocyanocarbazole is sourced from PubChem (CID 140850534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).