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

C68H62N6O — CID 155139853

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

3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile (PubChem CID 155139853) has the molecular formula C68H62N6O and a molecular weight of 979.28 g/mol. Its IUPAC name is 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile
• PubChem CID: 155139853
• Molecular Formula: C68H62N6O
• Molecular Weight: 979.28 g/mol
• Exact Mass: 978.50
• IUPAC Name: 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c2c(oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C68H62N6O/c1-65(2,3)43-26-30-53-49(35-43)50-36-44(66(4,5)6)27-31-54(50)73(53)57-34-42(39-69)58-47-24-19-25-48(64-71-62(40-20-15-13-16-21-40)70-63(72-64)41-22-17-14-18-23-41)60(47)75-61(58)59(57)74-55-32-28-45(67(7,8)9)37-51(55)52-38-46(68(10,11)12)29-33-56(52)74/h13-38H,1-12H3
• InChIKey: MPYYXEHRZRBSJZ-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 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile?

The IUPAC name of 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile (CID 155139853) is 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile.

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

The canonical SMILES for 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(C#N)c2c(oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.

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

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

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

3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-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 3,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 155139853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).