7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile

C50H38N4 — CID 168798400

About 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile

7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile (PubChem CID 168798400) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
• PubChem CID: 168798400
• Molecular Formula: C50H38N4
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.31
• IUPAC Name: 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc1C21C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C50H38N4/c51-30-31-17-20-45-44(26-31)43-19-18-39(29-46(43)50(45)41-22-32-21-33(24-41)25-42(50)23-32)37-14-7-13-36(27-37)38-15-8-16-40(28-38)49-53-47(34-9-3-1-4-10-34)52-48(54-49)35-11-5-2-6-12-35/h1-20,26-29,32-33,41-42H,21-25H2
• InChIKey: WGQIXAJFHINALN-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?

The IUPAC name of 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile (CID 168798400) is 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile.

What is the SMILES notation for 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?

The canonical SMILES for 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc1C21C2CC3CC(C2)CC1C3.

What is the InChIKey of 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?

The InChIKey is WGQIXAJFHINALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4/c51-30-31-17-20-45-44(26-31)43-19-18-39(29-46(43)50(45)41-22-32-21-33(24-41)25-42(50)23-32)37-14-7-13-36(27-37)38-15-8-16-40(28-38)49-53-47(34-9-3-1-4-10-34)52-48(54-49)35-11-5-2-6-12-35/h1-20,26-29,32-33,41-42H,21-25H2.

What are the key properties of 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile?

7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile has a molecular weight of 694.88 g/mol, XLogP of 11.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 168798400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).