3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile

C56H37N3O — CID 130272390

About 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile

3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile (PubChem CID 130272390) has the molecular formula C56H37N3O and a molecular weight of 767.93 g/mol. Its IUPAC name is 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile
• PubChem CID: 130272390
• Molecular Formula: C56H37N3O
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.29
• IUPAC Name: 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile
• SMILES: C=C1/C=C\C=C/COc2c1cccc2-c1ccc2c(c1)c1cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(C#N)c4)c3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C56H37N3O/c1-37-13-4-3-9-30-60-56-46(37)21-12-22-47(56)43-26-29-55-51(35-43)50-34-42(25-28-54(50)58(55)44-17-5-2-6-18-44)40-16-11-15-39(32-40)41-24-27-53-49(33-41)48-20-7-8-23-52(48)59(53)45-19-10-14-38(31-45)36-57/h2-29,31-35H,1,30H2/b9-3-,13-4-
• InChIKey: QQBSEGZNVODMKI-BDOPIKLPSA-N
• XLogP: 14.27
• TPSA: 42.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile (CID 130272390) is 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile is C=C1/C=C\C=C/COc2c1cccc2-c1ccc2c(c1)c1cc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(C#N)c4)c3)ccc1n2-c1ccccc1.

What is the InChIKey of 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile?

The InChIKey is QQBSEGZNVODMKI-BDOPIKLPSA-N. The full InChI is InChI=1S/C56H37N3O/c1-37-13-4-3-9-30-60-56-46(37)21-12-22-47(56)43-26-29-55-51(35-43)50-34-42(25-28-54(50)58(55)44-17-5-2-6-18-44)40-16-11-15-39(32-40)41-24-27-53-49(33-41)48-20-7-8-23-52(48)59(53)45-19-10-14-38(31-45)36-57/h2-29,31-35H,1,30H2/b9-3-,13-4-.

What are the key properties of 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile?

3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 767.93 g/mol, XLogP of 14.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[6-[(3Z,5Z)-7-methylidene-2H-1-benzoxonin-11-yl]-9-phenylcarbazol-3-yl]phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 130272390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).