2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

C76H42N6O — CID 167282861

About 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 167282861) 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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 167282861
• Molecular Formula: C76H42N6O
• Molecular Weight: 1055.21 g/mol
• Exact Mass: 1054.34
• IUPAC Name: 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3cccc(-c4cc5ccccc5c5ccccc45)c3c3ccc4oc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C76H42N6O/c77-43-59-72(79-61-32-12-5-24-49(61)50-25-6-13-33-62(50)79)60(44-78)75(81-65-36-16-9-28-53(65)54-29-10-17-37-66(54)81)76(74(59)80-63-34-14-7-26-51(63)52-27-8-15-35-64(52)80)82-67-38-19-31-55(58-42-45-20-1-2-21-46(45)47-22-3-4-23-48(47)58)70(67)57-40-41-69-71(73(57)82)56-30-11-18-39-68(56)83-69/h1-42H
• InChIKey: ZGJBMTNYPOUBPE-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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 167282861) is 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3cccc(-c4cc5ccccc5c5ccccc45)c3c3ccc4oc5ccccc5c4c32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

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

What are the key properties of 2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?

2,4,6-tri(carbazol-9-yl)-5-(8-phenanthren-9-yl-[1]benzofuro[3,2-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-(8-phenanthren-9-yl-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167282861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).