3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile

C45H23N5O — CID 167415893

About 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile

3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile (PubChem CID 167415893) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile
• PubChem CID: 167415893
• Molecular Formula: C45H23N5O
• Molecular Weight: 649.71 g/mol
• Exact Mass: 649.19
• IUPAC Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccc(C#N)c(C#N)c2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)ccc1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C45H23N5O/c1-48-37-22-27(19-21-41(37)49-38-14-6-2-10-30(38)31-11-3-7-15-39(31)49)29-20-18-28(25-46)36(26-47)45(29)50-40-16-8-4-12-32(40)34-24-44-35(23-42(34)50)33-13-5-9-17-43(33)51-44/h2-24H
• InChIKey: FWVRXFGNFZNATR-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 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile (CID 167415893) is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile is [C-]#[N+]c1cc(-c2ccc(C#N)c(C#N)c2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)ccc1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile?

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

What are the key properties of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile?

3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile 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 3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 167415893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).