2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile

C68H62N6O — CID 155139809

About 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile

2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 155139809) has the molecular formula C68H62N6O and a molecular weight of 979.28 g/mol. Its IUPAC name is 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 155139809
• Molecular Formula: C68H62N6O
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.50
• IUPAC Name: 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
• InChI: InChI=1S/C68H62N6O/c1-65(2,3)42-26-30-54-48(34-42)49-35-43(66(4,5)6)27-31-55(49)73(54)58-38-52-46-24-19-25-47(64-71-62(40-20-15-13-16-21-40)70-63(72-64)41-22-17-14-18-23-41)60(46)75-61(52)59(53(58)39-69)74-56-32-28-44(67(7,8)9)36-50(56)51-37-45(68(10,11)12)29-33-57(51)74/h13-38H,1-12H3
• InChIKey: XMIUQRKAWGYURS-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 85.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.28
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile (CID 155139809) is 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.

What is the InChIKey of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is XMIUQRKAWGYURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62N6O/c1-65(2,3)42-26-30-54-48(34-42)49-35-43(66(4,5)6)27-31-55(49)73(54)58-38-52-46-24-19-25-47(64-71-62(40-20-15-13-16-21-40)70-63(72-64)41-22-17-14-18-23-41)60(46)75-61(52)59(53(58)39-69)74-56-32-28-44(67(7,8)9)36-50(56)51-37-45(68(10,11)12)29-33-57(51)74/h13-38H,1-12H3.

What are the key properties of 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile?

2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 979.28 g/mol, XLogP of 18.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 155139809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).