5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile

C62H38N6 — CID 145186417

About 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile

5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 145186417) has the molecular formula C62H38N6 and a molecular weight of 867.03 g/mol. Its IUPAC name is 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 145186417
• Molecular Formula: C62H38N6
• Molecular Weight: 867.03 g/mol
• Exact Mass: 866.32
• IUPAC Name: 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4c(c5ccccc53)CCC=C4)c2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C62H38N6/c63-37-39-33-40(38-64)35-41(34-39)50-36-59(65-51-25-9-1-17-42(51)43-18-2-10-26-52(43)65)61(67-55-29-13-5-21-46(55)47-22-6-14-30-56(47)67)62(68-57-31-15-7-23-48(57)49-24-8-16-32-58(49)68)60(50)66-53-27-11-3-19-44(53)45-20-4-12-28-54(45)66/h1-7,9-23,25-36H,8,24H2
• InChIKey: ZOQLXDYPBOYJBH-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 67.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.03
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile (CID 145186417) is 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4c(c5ccccc53)CCC=C4)c2-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is ZOQLXDYPBOYJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N6/c63-37-39-33-40(38-64)35-41(34-39)50-36-59(65-51-25-9-1-17-42(51)43-18-2-10-26-52(43)65)61(67-55-29-13-5-21-46(55)47-22-6-14-30-56(47)67)62(68-57-31-15-7-23-48(57)49-24-8-16-32-58(49)68)60(50)66-53-27-11-3-19-44(53)45-20-4-12-28-54(45)66/h1-7,9-23,25-36H,8,24H2.

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

5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 867.03 g/mol, XLogP of 15.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4,5-tri(carbazol-9-yl)-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 145186417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).