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

C57H41N5 — CID 171440412

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

7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440412) has the molecular formula C57H41N5 and a molecular weight of 795.99 g/mol. Its IUPAC name is 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440412
• Molecular Formula: C57H41N5
• Molecular Weight: 795.99 g/mol
• Exact Mass: 795.34
• IUPAC Name: 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccnc8)cc7)n6)c5)cc4)cc3)ccc1-2
• InChI: InChI=1S/C57H41N5/c58-36-38-14-28-50-51-29-27-47(35-53(51)57(52(50)33-38)30-5-2-6-31-57)42-21-17-40(18-22-42)39-15-19-41(20-16-39)46-11-7-12-48(34-46)56-61-54(44-9-3-1-4-10-44)60-55(62-56)45-25-23-43(24-26-45)49-13-8-32-59-37-49/h1,3-4,7-29,32-35,37H,2,5-6,30-31H2
• InChIKey: DMOGJSOIMHUDRF-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.99
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440412) is 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

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

The canonical SMILES for 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8cccnc8)cc7)n6)c5)cc4)cc3)ccc1-2.

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

The InChIKey is DMOGJSOIMHUDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5/c58-36-38-14-28-50-51-29-27-47(35-53(51)57(52(50)33-38)30-5-2-6-31-57)42-21-17-40(18-22-42)39-15-19-41(20-16-39)46-11-7-12-48(34-46)56-61-54(44-9-3-1-4-10-44)60-55(62-56)45-25-23-43(24-26-45)49-13-8-32-59-37-49/h1,3-4,7-29,32-35,37H,2,5-6,30-31H2.

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

7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 795.99 g/mol, XLogP of 14.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[4-[4-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).