4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile

C39H25N3O — CID 163511729

About 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile

4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile (PubChem CID 163511729) has the molecular formula C39H25N3O and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile
• PubChem CID: 163511729
• Molecular Formula: C39H25N3O
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc5c(cc4-c4ccc(C#N)cc4)oc4ccccc45)c3c21
• InChI: InChI=1S/C39H25N3O/c1-39(2)31-12-6-3-9-25(31)27-19-20-28-26-10-4-7-13-32(26)42(37(28)35(27)39)38-30(24-17-15-23(22-40)16-18-24)21-34-36(41-38)29-11-5-8-14-33(29)43-34/h3-21H,1-2H3
• InChIKey: NTXNJJHOCICIDN-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 54.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile?

The IUPAC name of 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile (CID 163511729) is 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile?

The canonical SMILES for 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc5c(cc4-c4ccc(C#N)cc4)oc4ccccc45)c3c21.

What is the InChIKey of 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile?

The InChIKey is NTXNJJHOCICIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c1-39(2)31-12-6-3-9-25(31)27-19-20-28-26-10-4-7-13-32(26)42(37(28)35(27)39)38-30(24-17-15-23(22-40)16-18-24)21-34-36(41-38)29-11-5-8-14-33(29)43-34/h3-21H,1-2H3.

What are the key properties of 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile?

4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile has a molecular weight of 551.65 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-[1]benzofuro[3,2-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 163511729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).