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

C66H44N6 — CID 146562377

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

5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 146562377) has the molecular formula C66H44N6 and a molecular weight of 921.12 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 146562377
• Molecular Formula: C66H44N6
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.36
• IUPAC Name: 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
• SMILES: CC(C)(C)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C66H44N6/c1-66(2,3)42-35-33-41(34-36-42)60-64(70-53-27-13-7-21-44(53)45-22-8-14-28-54(45)70)51(39-67)62(52(40-68)65(60)71-55-29-15-9-23-46(55)47-24-10-16-30-56(47)71)72-57-31-17-11-25-48(57)49-37-38-59-61(63(49)72)50-26-12-18-32-58(50)69(59)43-19-5-4-6-20-43/h4-38H,1-3H3
• InChIKey: QANRTSCGYPOGSJ-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 67.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 146562377) is 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1.

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

The InChIKey is QANRTSCGYPOGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N6/c1-66(2,3)42-35-33-41(34-36-42)60-64(70-53-27-13-7-21-44(53)45-22-8-14-28-54(45)70)51(39-67)62(52(40-68)65(60)71-55-29-15-9-23-46(55)47-24-10-16-30-56(47)71)72-57-31-17-11-25-48(57)49-37-38-59-61(63(49)72)50-26-12-18-32-58(50)69(59)43-19-5-4-6-20-43/h4-38H,1-3H3.

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

5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 921.12 g/mol, XLogP of 16.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).