2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

C80H44N6O — CID 166567101

About 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (PubChem CID 166567101) has the molecular formula C80H44N6O and a molecular weight of 1105.27 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 166567101
• Molecular Formula: C80H44N6O
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.36
• IUPAC Name: 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cccc(-c4cccc5c6ccccc6c6ccccc6c45)c3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C80H44N6O/c81-45-63-75(83-65-35-12-5-24-50(65)51-25-6-13-36-66(51)83)76(84-67-37-14-7-26-52(67)53-27-8-15-38-68(53)84)64(46-82)78(77(63)85-69-39-16-9-28-54(69)55-29-10-17-40-70(55)85)86-71-41-20-34-60(74(71)62-44-43-61-56-30-11-18-42-72(56)87-80(61)79(62)86)59-33-19-32-58-49-22-2-1-21-47(49)48-23-3-4-31-57(48)73(58)59/h1-44H
• InChIKey: RFLZVNCKWHWFFA-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 80.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?

The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (CID 166567101) is 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3cccc(-c4cccc5c6ccccc6c6ccccc6c45)c3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?

The InChIKey is RFLZVNCKWHWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N6O/c81-45-63-75(83-65-35-12-5-24-50(65)51-25-6-13-36-66(51)83)76(84-67-37-14-7-26-52(67)53-27-8-15-38-68(53)84)64(46-82)78(77(63)85-69-39-16-9-28-54(69)55-29-10-17-40-70(55)85)86-71-41-20-34-60(74(71)62-44-43-61-56-30-11-18-42-72(56)87-80(61)79(62)86)59-33-19-32-58-49-22-2-1-21-47(49)48-23-3-4-31-57(48)73(58)59/h1-44H.

What are the key properties of 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?

2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1105.27 g/mol, XLogP of 20.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166567101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).