2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile

C68H34N4O4 — CID 153462388

About 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile

2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile (PubChem CID 153462388) has the molecular formula C68H34N4O4 and a molecular weight of 971.04 g/mol. Its IUPAC name is 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
• PubChem CID: 153462388
• Molecular Formula: C68H34N4O4
• Molecular Weight: 971.04 g/mol
• Exact Mass: 970.26
• IUPAC Name: 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1-n1c2ccc(-c3ccc4oc5ccccc5c4c3)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C68H34N4O4/c1-70-52-24-29-55(71-53-25-18-37(39-20-30-62-47(32-39)43-12-4-6-14-58(43)73-62)34-49(53)64-56(71)27-22-45-41-10-2-8-16-60(41)75-67(45)64)51(36-69)66(52)72-54-26-19-38(40-21-31-63-48(33-40)44-13-5-7-15-59(44)74-63)35-50(54)65-57(72)28-23-46-42-11-3-9-17-61(42)76-68(46)65/h2-35H
• InChIKey: WTKJCBRHSPSBDE-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 90.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.04
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

The IUPAC name of 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile (CID 153462388) is 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)c1-n1c2ccc(-c3ccc4oc5ccccc5c4c3)cc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

The InChIKey is WTKJCBRHSPSBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4O4/c1-70-52-24-29-55(71-53-25-18-37(39-20-30-62-47(32-39)43-12-4-6-14-58(43)73-62)34-49(53)64-56(71)27-22-45-41-10-2-8-16-60(41)75-67(45)64)51(36-69)66(52)72-54-26-19-38(40-21-31-63-48(33-40)44-13-5-7-15-59(44)74-63)35-50(54)65-57(72)28-23-46-42-11-3-9-17-61(42)76-68(46)65/h2-35H.

What are the key properties of 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile has a molecular weight of 971.04 g/mol, XLogP of 19.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(2-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 153462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).