4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile

C109H66N8 — CID 155138603

About 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile

4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 155138603) has the molecular formula C109H66N8 and a molecular weight of 1487.78 g/mol. Its IUPAC name is 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 155138603
• Molecular Formula: C109H66N8
• Molecular Weight: 1487.78 g/mol
• Exact Mass: 1486.54
• IUPAC Name: 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C109H66N8/c110-67-68-51-53-69(54-52-68)104-105(113-92-43-19-7-31-76(92)77-32-8-20-44-93(77)113)107(116-98-49-25-15-39-84(98)88-65-72(57-61-102(88)116)70-55-59-100-86(63-70)82-37-13-17-41-90(82)111(100)74-27-3-1-4-28-74)109(115-96-47-23-11-35-80(96)81-36-12-24-48-97(81)115)108(106(104)114-94-45-21-9-33-78(94)79-34-10-22-46-95(79)114)117-99-50-26-16-40-85(99)89-66-73(58-62-103(89)117)71-56-60-101-87(64-71)83-38-14-18-42-91(83)112(101)75-29-5-2-6-30-75/h1-66H
• InChIKey: RATCJGPLYRCVLD-UHFFFAOYSA-N
• XLogP: 28.24
• TPSA: 58.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1487.78
LogP ≤ 5	28.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile (CID 155138603) is 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is RATCJGPLYRCVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H66N8/c110-67-68-51-53-69(54-52-68)104-105(113-92-43-19-7-31-76(92)77-32-8-20-44-93(77)113)107(116-98-49-25-15-39-84(98)88-65-72(57-61-102(88)116)70-55-59-100-86(63-70)82-37-13-17-41-90(82)111(100)74-27-3-1-4-28-74)109(115-96-47-23-11-35-80(96)81-36-12-24-48-97(81)115)108(106(104)114-94-45-21-9-33-78(94)79-34-10-22-46-95(79)114)117-99-50-26-16-40-85(99)89-66-73(58-62-103(89)117)71-56-60-101-87(64-71)83-38-14-18-42-91(83)112(101)75-29-5-2-6-30-75/h1-66H.

What are the key properties of 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?

4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 1487.78 g/mol, XLogP of 28.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 155138603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).