3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile

C85H51N7 — CID 167107914

About 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile

3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 167107914) has the molecular formula C85H51N7 and a molecular weight of 1170.39 g/mol. Its IUPAC name is 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
• PubChem CID: 167107914
• Molecular Formula: C85H51N7
• Molecular Weight: 1170.39 g/mol
• Exact Mass: 1169.42
• IUPAC Name: 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C85H51N7/c86-52-53-25-24-26-54(51-53)78-81(88-68-40-15-4-29-56(68)57-30-5-16-41-69(57)88)83(90-72-44-19-8-33-60(72)61-34-9-20-45-73(61)90)85(92-76-48-23-13-38-66(76)79-77(92)50-49-65-64-37-12-14-39-67(64)87(80(65)79)55-27-2-1-3-28-55)84(91-74-46-21-10-35-62(74)63-36-11-22-47-75(63)91)82(78)89-70-42-17-6-31-58(70)59-32-7-18-43-71(59)89/h1-51H
• InChIKey: GIUWMJIGUFHRDT-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 53.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.39
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The IUPAC name of 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile (CID 167107914) is 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

What is the SMILES notation for 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The canonical SMILES for 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile is N#Cc1cccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The InChIKey is GIUWMJIGUFHRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H51N7/c86-52-53-25-24-26-54(51-53)78-81(88-68-40-15-4-29-56(68)57-30-5-16-41-69(57)88)83(90-72-44-19-8-33-60(72)61-34-9-20-45-73(61)90)85(92-76-48-23-13-38-66(76)79-77(92)50-49-65-64-37-12-14-39-67(64)87(80(65)79)55-27-2-1-3-28-55)84(91-74-46-21-10-35-62(74)63-36-11-22-47-75(63)91)82(78)89-70-42-17-6-31-58(70)59-32-7-18-43-71(59)89/h1-51H.

What are the key properties of 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 1170.39 g/mol, XLogP of 21.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 167107914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).