6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile

C62H44N4S — CID 168798644

About 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile

6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile (PubChem CID 168798644) has the molecular formula C62H44N4S and a molecular weight of 877.13 g/mol. Its IUPAC name is 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile
• PubChem CID: 168798644
• Molecular Formula: C62H44N4S
• Molecular Weight: 877.13 g/mol
• Exact Mass: 876.33
• IUPAC Name: 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)sc1c(-c3cccc4c3C3(c5c(-c6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6)cccc5-4)C4CC5CC(C4)CC3C5)cccc12
• InChI: InChI=1S/C62H44N4S/c63-36-37-26-27-49-53-24-11-25-54(58(53)67-55(49)33-37)52-23-10-22-51-50-21-9-20-48(56(50)62(57(51)52)46-29-38-28-39(31-46)32-47(62)30-38)44-18-7-16-42(34-44)43-17-8-19-45(35-43)61-65-59(40-12-3-1-4-13-40)64-60(66-61)41-14-5-2-6-15-41/h1-27,33-35,38-39,46-47H,28-32H2
• InChIKey: DNMDWQAPTAUKNZ-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.13
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile?

The IUPAC name of 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile (CID 168798644) is 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile.

What is the SMILES notation for 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile?

The canonical SMILES for 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile is N#Cc1ccc2c(c1)sc1c(-c3cccc4c3C3(c5c(-c6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6)cccc5-4)C4CC5CC(C4)CC3C5)cccc12.

What is the InChIKey of 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile?

The InChIKey is DNMDWQAPTAUKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N4S/c63-36-37-26-27-49-53-24-11-25-54(58(53)67-55(49)33-37)52-23-10-22-51-50-21-9-20-48(56(50)62(57(51)52)46-29-38-28-39(31-46)32-47(62)30-38)44-18-7-16-42(34-44)43-17-8-19-45(35-43)61-65-59(40-12-3-1-4-13-40)64-60(66-61)41-14-5-2-6-15-41/h1-27,33-35,38-39,46-47H,28-32H2.

What are the key properties of 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile?

6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile has a molecular weight of 877.13 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-1'-yl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 168798644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).