6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile

C45H23N5O — CID 140793989

About 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile

6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile (PubChem CID 140793989) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile
• PubChem CID: 140793989
• Molecular Formula: C45H23N5O
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.19
• IUPAC Name: 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C45H23N5O/c1-48-37-23-22-28(36(26-47)43(37)49-38-14-6-2-10-29(38)30-11-3-7-15-39(30)49)32-19-18-27(25-46)24-41(32)50-40-16-8-4-12-31(40)34-20-21-35-33-13-5-9-17-42(33)51-45(35)44(34)50/h2-24H
• InChIKey: WGJHBSLAVGRAPR-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 74.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile?

The IUPAC name of 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile (CID 140793989) is 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile.

What is the SMILES notation for 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile?

The canonical SMILES for 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc(C#N)cc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile?

The InChIKey is WGJHBSLAVGRAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c1-48-37-23-22-28(36(26-47)43(37)49-38-14-6-2-10-29(38)30-11-3-7-15-39(30)49)32-19-18-27(25-46)24-41(32)50-40-16-8-4-12-31(40)34-20-21-35-33-13-5-9-17-42(33)51-45(35)44(34)50/h2-24H.

What are the key properties of 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile?

6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile has a molecular weight of 649.71 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-cyanophenyl]-2-carbazol-9-yl-3-isocyanobenzonitrile is sourced from PubChem (CID 140793989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).