1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile

C45H32N6 — CID 122609781

About 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile

1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile (PubChem CID 122609781) has the molecular formula C45H32N6 and a molecular weight of 656.79 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile.

Molecular Properties

• Compound Name: 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile
• PubChem CID: 122609781
• Molecular Formula: C45H32N6
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.27
• IUPAC Name: 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile
• SMILES: CC1(C)c2c(C#N)c(C#N)c(C#N)c(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)c2C(C)(C)N1c1ccccc1
• InChI: InChI=1S/C45H32N6/c1-44(2)41-35(26-47)34(25-46)36(27-48)43(42(41)45(3,4)51(44)29-17-9-6-10-18-29)50-38-22-14-12-20-31(38)33-23-39-32(24-40(33)50)30-19-11-13-21-37(30)49(39)28-15-7-5-8-16-28/h5-24H,1-4H3
• InChIKey: MYLSVNOSRJGJPL-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 84.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile?

The IUPAC name of 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile (CID 122609781) is 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile.

What is the SMILES notation for 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile?

The canonical SMILES for 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile is CC1(C)c2c(C#N)c(C#N)c(C#N)c(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)c2C(C)(C)N1c1ccccc1.

What is the InChIKey of 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile?

The InChIKey is MYLSVNOSRJGJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N6/c1-44(2)41-35(26-47)34(25-46)36(27-48)43(42(41)45(3,4)51(44)29-17-9-6-10-18-29)50-38-22-14-12-20-31(38)33-23-39-32(24-40(33)50)30-19-11-13-21-37(30)49(39)28-15-7-5-8-16-28/h5-24H,1-4H3.

What are the key properties of 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile?

1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile has a molecular weight of 656.79 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3-tetramethyl-2-phenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)isoindole-4,5,6-tricarbonitrile is sourced from PubChem (CID 122609781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).