2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile

C68H39N7 — CID 166856107

About 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile

2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile (PubChem CID 166856107) has the molecular formula C68H39N7 and a molecular weight of 954.11 g/mol. Its IUPAC name is 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 166856107
• Molecular Formula: C68H39N7
• Molecular Weight: 954.11 g/mol
• Exact Mass: 953.33
• IUPAC Name: 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C68H39N7/c69-40-52-64(72-55-31-13-4-22-43(55)44-23-5-14-32-56(44)72)53(41-70)67(75-61-37-19-11-29-51(61)63-62(75)39-38-50-49-28-10-12-30-54(49)71(65(50)63)42-20-2-1-3-21-42)68(74-59-35-17-8-26-47(59)48-27-9-18-36-60(48)74)66(52)73-57-33-15-6-24-45(57)46-25-7-16-34-58(46)73/h1-39H
• InChIKey: KBKGTRHZLRXXAL-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 72.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.11
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile (CID 166856107) is 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?

The InChIKey is KBKGTRHZLRXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H39N7/c69-40-52-64(72-55-31-13-4-22-43(55)44-23-5-14-32-56(44)72)53(41-70)67(75-61-37-19-11-29-51(61)63-62(75)39-38-50-49-28-10-12-30-54(49)71(65(50)63)42-20-2-1-3-21-42)68(74-59-35-17-8-26-47(59)48-27-9-18-36-60(48)74)66(52)73-57-33-15-6-24-45(57)46-25-7-16-34-58(46)73/h1-39H.

What are the key properties of 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile?

2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile has a molecular weight of 954.11 g/mol, XLogP of 16.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,5-tri(carbazol-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166856107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).