5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile

C62H35N5O — CID 139339961

About 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile

5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile (PubChem CID 139339961) has the molecular formula C62H35N5O and a molecular weight of 866.00 g/mol. Its IUPAC name is 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile
• PubChem CID: 139339961
• Molecular Formula: C62H35N5O
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.28
• IUPAC Name: 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(-c2cc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)cc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)cc(C#N)c1-c1ccccc1
• InChI: InChI=1S/C62H35N5O/c63-36-41-29-39(30-42(37-64)60(41)38-15-3-1-4-16-38)40-31-44(33-45(32-40)66-53-23-11-8-20-47(53)51-34-52-48-21-10-14-26-58(48)68-59(52)35-57(51)66)65-55-25-13-9-22-50(55)61-56(65)28-27-49-46-19-7-12-24-54(46)67(62(49)61)43-17-5-2-6-18-43/h1-35H
• InChIKey: UUEWVFADRZDLOL-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile (CID 139339961) is 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)cc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)cc(C#N)c1-c1ccccc1.

What is the InChIKey of 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile?

The InChIKey is UUEWVFADRZDLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35N5O/c63-36-41-29-39(30-42(37-64)60(41)38-15-3-1-4-16-38)40-31-44(33-45(32-40)66-53-23-11-8-20-47(53)51-34-52-48-21-10-14-26-58(48)68-59(52)35-57(51)66)65-55-25-13-9-22-50(55)61-56(65)28-27-49-46-19-7-12-24-54(46)67(62(49)61)43-17-5-2-6-18-43/h1-35H.

What are the key properties of 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile?

5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 866.00 g/mol, XLogP of 15.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 139339961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).