2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile

C73H61F2N3 — CID 148504830

About 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile

2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile (PubChem CID 148504830) has the molecular formula C73H61F2N3 and a molecular weight of 1018.31 g/mol. Its IUPAC name is 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
• PubChem CID: 148504830
• Molecular Formula: C73H61F2N3
• Molecular Weight: 1018.31 g/mol
• Exact Mass: 1017.48
• IUPAC Name: 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2ccc(-c4c(C)cc(C)cc4C)cc2n3-c2cc(-c3c(F)cccc3F)cc(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4ccc(-c5c(C)cc(C)cc5C)cc43)c2C#N)c(C)c1
• InChI: InChI=1S/C73H61F2N3/c1-39-24-43(5)69(44(6)25-39)51-18-22-63-58(32-51)56-20-16-53(71-47(9)28-41(3)29-48(71)10)34-65(56)77(63)67-36-55(73-61(74)14-13-15-62(73)75)37-68(60(67)38-76)78-64-23-19-52(70-45(7)26-40(2)27-46(70)8)33-59(64)57-21-17-54(35-66(57)78)72-49(11)30-42(4)31-50(72)12/h13-37H,1-12H3
• InChIKey: MLJCUCWLJORQSV-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.31
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

The IUPAC name of 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile (CID 148504830) is 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile.

What is the SMILES notation for 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

The canonical SMILES for 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2ccc(-c4c(C)cc(C)cc4C)cc2n3-c2cc(-c3c(F)cccc3F)cc(-n3c4ccc(-c5c(C)cc(C)cc5C)cc4c4ccc(-c5c(C)cc(C)cc5C)cc43)c2C#N)c(C)c1.

What is the InChIKey of 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

The InChIKey is MLJCUCWLJORQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H61F2N3/c1-39-24-43(5)69(44(6)25-39)51-18-22-63-58(32-51)56-20-16-53(71-47(9)28-41(3)29-48(71)10)34-65(56)77(63)67-36-55(73-61(74)14-13-15-62(73)75)37-68(60(67)38-76)78-64-23-19-52(70-45(7)26-40(2)27-46(70)8)33-59(64)57-21-17-54(35-66(57)78)72-49(11)30-42(4)31-50(72)12/h13-37H,1-12H3.

What are the key properties of 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile?

2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile has a molecular weight of 1018.31 g/mol, XLogP of 20.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-difluorophenyl)benzonitrile is sourced from PubChem (CID 148504830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).