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

C50H38N6 — CID 176623179

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

3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (PubChem CID 176623179) has the molecular formula C50H38N6 and a molecular weight of 722.90 g/mol. Its IUPAC name is 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
• PubChem CID: 176623179
• Molecular Formula: C50H38N6
• Molecular Weight: 722.90 g/mol
• Exact Mass: 722.32
• IUPAC Name: 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5[nH]c6ccccc6c5c43)c(-c3nc(-c4ccccc4)nc(C45CC6CC(CC(C6)C4)C5)n3)c2)c1
• InChI: InChI=1S/C50H38N6/c51-29-30-9-8-12-35(24-30)36-17-20-44(56-43-16-7-5-13-37(43)38-18-19-42-45(46(38)56)39-14-4-6-15-41(39)52-42)40(25-36)48-53-47(34-10-2-1-3-11-34)54-49(55-48)50-26-31-21-32(27-50)23-33(22-31)28-50/h1-20,24-25,31-33,52H,21-23,26-28H2
• InChIKey: WKDUIYOPCQRZLO-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.90
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile (CID 176623179) is 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3c4ccccc4c4ccc5[nH]c6ccccc6c5c43)c(-c3nc(-c4ccccc4)nc(C45CC6CC(CC(C6)C4)C5)n3)c2)c1.

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

The InChIKey is WKDUIYOPCQRZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N6/c51-29-30-9-8-12-35(24-30)36-17-20-44(56-43-16-7-5-13-37(43)38-18-19-42-45(46(38)56)39-14-4-6-15-41(39)52-42)40(25-36)48-53-47(34-10-2-1-3-11-34)54-49(55-48)50-26-31-21-32(27-50)23-33(22-31)28-50/h1-20,24-25,31-33,52H,21-23,26-28H2.

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

3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile has a molecular weight of 722.90 g/mol, XLogP of 11.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(5H-indolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile is sourced from PubChem (CID 176623179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).