2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile

C79H46N8 — CID 166786384

About 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile

2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 166786384) has the molecular formula C79H46N8 and a molecular weight of 1107.29 g/mol. Its IUPAC name is 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 166786384
• Molecular Formula: C79H46N8
• Molecular Weight: 1107.29 g/mol
• Exact Mass: 1106.38
• IUPAC Name: 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1
• InChI: InChI=1S/C79H46N8/c80-47-50-39-57(48-81)77(58(40-50)49-82)55-37-38-76-68(43-55)65-31-11-16-36-75(65)87(76)78-66(53-23-17-25-59(41-53)85-71-32-12-7-27-61(71)62-28-8-13-33-72(62)85)44-56(70-46-69(51-19-3-1-4-20-51)83-79(84-70)52-21-5-2-6-22-52)45-67(78)54-24-18-26-60(42-54)86-73-34-14-9-29-63(73)64-30-10-15-35-74(64)86/h1-46H
• InChIKey: FSVBNROOHYSSIL-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 111.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.29
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The IUPAC name of 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile (CID 166786384) is 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(C#N)c1.

What is the InChIKey of 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

The InChIKey is FSVBNROOHYSSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H46N8/c80-47-50-39-57(48-81)77(58(40-50)49-82)55-37-38-76-68(43-55)65-31-11-16-36-75(65)87(76)78-66(53-23-17-25-59(41-53)85-71-32-12-7-27-61(71)62-28-8-13-33-72(62)85)44-56(70-46-69(51-19-3-1-4-20-51)83-79(84-70)52-21-5-2-6-22-52)45-67(78)54-24-18-26-60(42-54)86-73-34-14-9-29-63(73)64-30-10-15-35-74(64)86/h1-46H.

What are the key properties of 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile?

2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 1107.29 g/mol, XLogP of 19.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2,6-bis(3-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 166786384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).