5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile

C52H30N6S — CID 159631248

About 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile

5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile (PubChem CID 159631248) has the molecular formula C52H30N6S and a molecular weight of 775.95 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile
• PubChem CID: 159631248
• Molecular Formula: C52H30N6S
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.26
• IUPAC Name: 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)cc4C#N)c23)c([2H])c1[2H]
• InChI: InChI=1S/C52H30N6S/c53-31-35-29-33(51-54-50(32-13-3-1-4-14-32)55-52(56-51)34-24-28-47-41(30-34)38-18-9-12-22-46(38)59-47)23-26-42(35)58-43-20-10-7-17-37(43)39-25-27-45-48(49(39)58)40-19-8-11-21-44(40)57(45)36-15-5-2-6-16-36/h1-30H/i2D,5D,6D,15D,16D
• InChIKey: LNTCSNCVCPCJJI-KLZHWEBPSA-N
• XLogP: 13.31
• TPSA: 72.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile?

The IUPAC name of 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile (CID 159631248) is 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile?

The canonical SMILES for 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)cc4C#N)c23)c([2H])c1[2H].

What is the InChIKey of 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile?

The InChIKey is LNTCSNCVCPCJJI-KLZHWEBPSA-N. The full InChI is InChI=1S/C52H30N6S/c53-31-35-29-33(51-54-50(32-13-3-1-4-14-32)55-52(56-51)34-24-28-47-41(30-34)38-18-9-12-22-46(38)59-47)23-26-42(35)58-43-20-10-7-17-37(43)39-25-27-45-48(49(39)58)40-19-8-11-21-44(40)57(45)36-15-5-2-6-16-36/h1-30H/i2D,5D,6D,15D,16D.

What are the key properties of 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile?

5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile has a molecular weight of 775.95 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[5-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 159631248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).