3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile

C68H36N6O2 — CID 156680049

About 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile

3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile (PubChem CID 156680049) has the molecular formula C68H36N6O2 and a molecular weight of 969.08 g/mol. Its IUPAC name is 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
• PubChem CID: 156680049
• Molecular Formula: C68H36N6O2
• Molecular Weight: 969.08 g/mol
• Exact Mass: 968.29
• IUPAC Name: 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C68H36N6O2/c1-70-62-49(38-69)63(71-50-26-10-2-18-39(50)40-19-3-11-27-51(40)71)65(73-54-30-14-6-24-47(54)60-56(73)36-34-45-43-22-8-16-32-58(43)75-67(45)60)66(64(62)72-52-28-12-4-20-41(52)42-21-5-13-29-53(42)72)74-55-31-15-7-25-48(55)61-57(74)37-35-46-44-23-9-17-33-59(44)76-68(46)61/h2-37H
• InChIKey: PRHRWJKSOBWCIO-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 74.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.08
LogP ≤ 5	18.30
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 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile?

The IUPAC name of 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile (CID 156680049) is 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile.

What is the SMILES notation for 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile?

The canonical SMILES for 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile?

The InChIKey is PRHRWJKSOBWCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36N6O2/c1-70-62-49(38-69)63(71-50-26-10-2-18-39(50)40-19-3-11-27-51(40)71)65(73-54-30-14-6-24-47(54)60-56(73)36-34-45-43-22-8-16-32-58(43)75-67(45)60)66(64(62)72-52-28-12-4-20-41(52)42-21-5-13-29-53(42)72)74-55-31-15-7-25-48(55)61-57(74)37-35-46-44-23-9-17-33-59(44)76-68(46)61/h2-37H.

What are the key properties of 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile?

3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile has a molecular weight of 969.08 g/mol, XLogP of 18.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 156680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).