2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile

C58H43N5O — CID 121328915

About 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 121328915) has the molecular formula C58H43N5O and a molecular weight of 826.02 g/mol. Its IUPAC name is 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 121328915
• Molecular Formula: C58H43N5O
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.35
• IUPAC Name: 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)cc1C#N
• InChI: InChI=1S/C58H43N5O/c1-57(2,3)36-19-23-48-43(29-36)44-30-37(58(4,5)6)20-24-49(44)62(48)52-27-35(33-60)53(28-34(52)32-59)63-50-25-21-38(61-46-16-10-7-13-39(46)40-14-8-11-17-47(40)61)31-45(50)55-51(63)26-22-42-41-15-9-12-18-54(41)64-56(42)55/h7-31H,1-6H3
• InChIKey: HMHUPLPYRGZAGL-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?

The IUPAC name of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 121328915) is 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)cc1C#N.

What is the InChIKey of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?

The InChIKey is HMHUPLPYRGZAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N5O/c1-57(2,3)36-19-23-48-43(29-36)44-30-37(58(4,5)6)20-24-49(44)62(48)52-27-35(33-60)53(28-34(52)32-59)63-50-25-21-38(61-46-16-10-7-13-39(46)40-14-8-11-17-47(40)61)31-45(50)55-51(63)26-22-42-41-15-9-12-18-54(41)64-56(42)55/h7-31H,1-6H3.

What are the key properties of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile?

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 826.02 g/mol, XLogP of 15.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 121328915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).