3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile

C51H25N5O2 — CID 167381379

About 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile

3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile (PubChem CID 167381379) has the molecular formula C51H25N5O2 and a molecular weight of 739.79 g/mol. Its IUPAC name is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
• PubChem CID: 167381379
• Molecular Formula: C51H25N5O2
• Molecular Weight: 739.79 g/mol
• Exact Mass: 739.20
• IUPAC Name: 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)c(-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c(C#N)c2)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21
• InChI: InChI=1S/C51H25N5O2/c1-54-40-20-18-30(27-52)50(51(40)56-43-15-7-3-11-33(43)37-26-49-39(24-45(37)56)35-13-5-9-17-47(35)58-49)29-19-21-41(31(22-29)28-53)55-42-14-6-2-10-32(42)36-25-48-38(23-44(36)55)34-12-4-8-16-46(34)57-48/h2-26H
• InChIKey: SCMGKBVEGHRFJO-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 88.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.79
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile?

The IUPAC name of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile (CID 167381379) is 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile.

What is the SMILES notation for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile?

The canonical SMILES for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(-c2ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c(C#N)c2)c1-n1c2ccccc2c2cc3oc4ccccc4c3cc21.

What is the InChIKey of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile?

The InChIKey is SCMGKBVEGHRFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25N5O2/c1-54-40-20-18-30(27-52)50(51(40)56-43-15-7-3-11-33(43)37-26-49-39(24-45(37)56)35-13-5-9-17-47(35)58-49)29-19-21-41(31(22-29)28-53)55-42-14-6-2-10-32(42)36-25-48-38(23-44(36)55)34-12-4-8-16-46(34)57-48/h2-26H.

What are the key properties of 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile?

3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile has a molecular weight of 739.79 g/mol, XLogP of 13.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile is sourced from PubChem (CID 167381379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).