2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole

C44H22N4OS — CID 140822889

About 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole

2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 140822889) has the molecular formula C44H22N4OS and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 140822889
• Molecular Formula: C44H22N4OS
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.15
• IUPAC Name: 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccc([N+]#[C-])cc5c5c6oc7ccccc7c6ccc54)cc3c2c1
• InChI: InChI=1S/C44H22N4OS/c1-45-25-11-16-37-32(21-25)29-7-3-5-9-36(29)47(37)27-13-19-41-33(23-27)34-24-28(14-20-42(34)50-41)48-38-17-12-26(46-2)22-35(38)43-39(48)18-15-31-30-8-4-6-10-40(30)49-44(31)43/h3-24H
• InChIKey: MXOSEPCLWHBUDG-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 31.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	13.25
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 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 140822889) is 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccc([N+]#[C-])cc5c5c6oc7ccccc7c6ccc54)cc3c2c1.

What is the InChIKey of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole?

The InChIKey is MXOSEPCLWHBUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4OS/c1-45-25-11-16-37-32(21-25)29-7-3-5-9-36(29)47(37)27-13-19-41-33(23-27)34-24-28(14-20-42(34)50-41)48-38-17-12-26(46-2)22-35(38)43-39(48)18-15-31-30-8-4-6-10-40(30)49-44(31)43/h3-24H.

What are the key properties of 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole?

2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 654.75 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyano-5-[8-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 140822889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).