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

C76H42N6O — CID 167282604

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

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 167282604) has the molecular formula C76H42N6O and a molecular weight of 1055.21 g/mol. Its IUPAC name is 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 167282604
• Molecular Formula: C76H42N6O
• Molecular Weight: 1055.21 g/mol
• Exact Mass: 1054.34
• IUPAC Name: 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4cc5ccccc5c5ccccc45)cc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C76H42N6O/c77-43-61-71(79-63-30-12-5-23-50(63)51-24-6-13-31-64(51)79)62(44-78)73(81-67-34-16-9-27-54(67)55-28-10-17-35-68(55)81)75(72(61)80-65-32-14-7-25-52(65)53-26-8-15-33-66(53)80)82-69-40-37-46(59-41-45-19-1-2-20-47(45)48-21-3-4-22-49(48)59)42-60(69)57-38-39-58-56-29-11-18-36-70(56)83-76(58)74(57)82/h1-42H
• InChIKey: ZAORAIKZOKIVSS-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 80.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.21
LogP ≤ 5	19.69
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 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 167282604) is 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4cc5ccccc5c5ccccc45)cc3c3ccc4c5ccccc5oc4c32)c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is ZAORAIKZOKIVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42N6O/c77-43-61-71(79-63-30-12-5-23-50(63)51-24-6-13-31-64(51)79)62(44-78)73(81-67-34-16-9-27-54(67)55-28-10-17-35-68(55)81)75(72(61)80-65-32-14-7-25-52(65)53-26-8-15-33-66(53)80)82-69-40-37-46(59-41-45-19-1-2-20-47(45)48-21-3-4-22-49(48)59)42-60(69)57-38-39-58-56-29-11-18-36-70(56)83-76(58)74(57)82/h1-42H.

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

2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1055.21 g/mol, XLogP of 19.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167282604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).