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

C83H51N7 — CID 118259301

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

3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile (PubChem CID 118259301) has the molecular formula C83H51N7 and a molecular weight of 1146.37 g/mol. Its IUPAC name is 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
• PubChem CID: 118259301
• Molecular Formula: C83H51N7
• Molecular Weight: 1146.37 g/mol
• Exact Mass: 1145.42
• IUPAC Name: 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)c1
• InChI: InChI=1S/C83H51N7/c84-52-53-18-15-21-60(44-53)83-85-73(58-19-16-26-63(45-58)89-77-34-13-9-30-67(77)71-49-56(38-42-81(71)89)54-36-40-79-69(47-54)65-28-7-11-32-75(65)87(79)61-22-3-1-4-23-61)51-74(86-83)59-20-17-27-64(46-59)90-78-35-14-10-31-68(78)72-50-57(39-43-82(72)90)55-37-41-80-70(48-55)66-29-8-12-33-76(66)88(80)62-24-5-2-6-25-62/h1-51H
• InChIKey: OZMQLVAQJFSJCO-UHFFFAOYSA-N
• XLogP: 21.07
• TPSA: 69.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.37
LogP ≤ 5	21.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile (CID 118259301) is 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile.

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

The canonical SMILES for 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)c1.

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

The InChIKey is OZMQLVAQJFSJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H51N7/c84-52-53-18-15-21-60(44-53)83-85-73(58-19-16-26-63(45-58)89-77-34-13-9-30-67(77)71-49-56(38-42-81(71)89)54-36-40-79-69(47-54)65-28-7-11-32-75(65)87(79)61-22-3-1-4-23-61)51-74(86-83)59-20-17-27-64(46-59)90-78-35-14-10-31-68(78)72-50-57(39-43-82(72)90)55-37-41-80-70(48-55)66-29-8-12-33-76(66)88(80)62-24-5-2-6-25-62/h1-51H.

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

3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile has a molecular weight of 1146.37 g/mol, XLogP of 21.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118259301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).