3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole

C53H30N2O — CID 123833694

About 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole

3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole (PubChem CID 123833694) has the molecular formula C53H30N2O and a molecular weight of 710.84 g/mol. Its IUPAC name is 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole.

Molecular Properties

• Compound Name: 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole
• PubChem CID: 123833694
• Molecular Formula: C53H30N2O
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.24
• IUPAC Name: 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc1n2-c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C53H30N2O/c1-54-35-23-26-48-45(30-35)44-29-34(22-25-47(44)55(48)36-24-27-50-46(31-36)39-16-10-11-21-49(39)56-50)51-40-17-6-8-19-42(40)53(43-20-9-7-18-41(43)51)52-37-14-4-2-12-32(37)28-33-13-3-5-15-38(33)52/h2-31H
• InChIKey: PYOIKEOFEVLUOZ-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 22.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole?

The IUPAC name of 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole (CID 123833694) is 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole.

What is the SMILES notation for 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole?

The canonical SMILES for 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3c4ccccc4c(-c4c5ccccc5cc5ccccc45)c4ccccc34)ccc1n2-c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole?

The InChIKey is PYOIKEOFEVLUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2O/c1-54-35-23-26-48-45(30-35)44-29-34(22-25-47(44)55(48)36-24-27-50-46(31-36)39-16-10-11-21-49(39)56-50)51-40-17-6-8-19-42(40)53(43-20-9-7-18-41(43)51)52-37-14-4-2-12-32(37)28-33-13-3-5-15-38(33)52/h2-31H.

What are the key properties of 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole?

3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole has a molecular weight of 710.84 g/mol, XLogP of 15.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole is sourced from PubChem (CID 123833694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).