2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile

C71H47N7 — CID 170664629

About 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile

2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile (PubChem CID 170664629) has the molecular formula C71H47N7 and a molecular weight of 998.21 g/mol. Its IUPAC name is 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
• PubChem CID: 170664629
• Molecular Formula: C71H47N7
• Molecular Weight: 998.21 g/mol
• Exact Mass: 997.39
• IUPAC Name: 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cccc(C#N)c1-c1nc(-c2ccccc2)nc(-c2c(-c3cccc(C#N)c3)cccc2-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)n1
• InChI: InChI=1S/C71H47N7/c1-70(2)53-29-12-8-24-47(53)49-35-37-59-62(65(49)70)51-26-10-14-31-55(51)77(59)57-33-17-23-45(41-73)61(57)68-74-67(43-20-6-5-7-21-43)75-69(76-68)64-46(44-22-16-19-42(39-44)40-72)28-18-34-58(64)78-56-32-15-11-27-52(56)63-60(78)38-36-50-48-25-9-13-30-54(48)71(3,4)66(50)63/h5-39H,1-4H3
• InChIKey: BEFBJKNKMWJJIF-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 96.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.21
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?

The IUPAC name of 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile (CID 170664629) is 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile.

What is the SMILES notation for 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?

The canonical SMILES for 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1cccc(C#N)c1-c1nc(-c2ccccc2)nc(-c2c(-c3cccc(C#N)c3)cccc2-n2c3ccccc3c3c4c(ccc32)-c2ccccc2C4(C)C)n1.

What is the InChIKey of 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?

The InChIKey is BEFBJKNKMWJJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47N7/c1-70(2)53-29-12-8-24-47(53)49-35-37-59-62(65(49)70)51-26-10-14-31-55(51)77(59)57-33-17-23-45(41-73)61(57)68-74-67(43-20-6-5-7-21-43)75-69(76-68)64-46(44-22-16-19-42(39-44)40-72)28-18-34-58(64)78-56-32-15-11-27-52(56)63-60(78)38-36-50-48-25-9-13-30-54(48)71(3,4)66(50)63/h5-39H,1-4H3.

What are the key properties of 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile?

2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 998.21 g/mol, XLogP of 17.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-cyanophenyl)-6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 170664629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).