2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile

C67H34N6O3 — CID 166057147

About 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile

2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile (PubChem CID 166057147) has the molecular formula C67H34N6O3 and a molecular weight of 971.05 g/mol. Its IUPAC name is 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile
• PubChem CID: 166057147
• Molecular Formula: C67H34N6O3
• Molecular Weight: 971.05 g/mol
• Exact Mass: 970.27
• IUPAC Name: 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c(-c2ccncc2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C67H34N6O3/c1-69-61-62(71-48-20-8-2-17-44(48)58-51(71)29-26-41-38-14-5-11-23-54(38)74-65(41)58)47(36-68)57(37-32-34-70-35-33-37)63(72-49-21-9-3-18-45(49)59-52(72)30-27-42-39-15-6-12-24-55(39)75-66(42)59)64(61)73-50-22-10-4-19-46(50)60-53(73)31-28-43-40-16-7-13-25-56(40)76-67(43)60/h2-35H
• InChIKey: LGDVKDLXYRBOTR-UHFFFAOYSA-N
• XLogP: 18.16
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.05
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile?

The IUPAC name of 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile (CID 166057147) is 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile.

What is the SMILES notation for 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile?

The canonical SMILES for 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c(-c2ccncc2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile?

The InChIKey is LGDVKDLXYRBOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H34N6O3/c1-69-61-62(71-48-20-8-2-17-44(48)58-51(71)29-26-41-38-14-5-11-23-54(38)74-65(41)58)47(36-68)57(37-32-34-70-35-33-37)63(72-49-21-9-3-18-45(49)59-52(72)30-27-42-39-15-6-12-24-55(39)75-66(42)59)64(61)73-50-22-10-4-19-46(50)60-53(73)31-28-43-40-16-7-13-25-56(40)76-67(43)60/h2-35H.

What are the key properties of 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile?

2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile has a molecular weight of 971.05 g/mol, XLogP of 18.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-tris([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyano-6-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 166057147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).