8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C45H33N5 — CID 171440689

About 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440689) has the molecular formula C45H33N5 and a molecular weight of 643.79 g/mol. Its IUPAC name is 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440689
• Molecular Formula: C45H33N5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.27
• IUPAC Name: 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)cccc1-2
• InChI: InChI=1S/C45H33N5/c46-28-30-17-22-38-39-16-8-15-37(41(39)45(40(38)26-30)23-5-2-6-24-45)34-12-7-13-35(27-34)44-49-42(32-10-3-1-4-11-32)48-43(50-44)33-20-18-31(19-21-33)36-14-9-25-47-29-36/h1,3-4,7-22,25-27,29H,2,5-6,23-24H2
• InChIKey: IRPBHGKZZDLZIH-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440689) is 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

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

The canonical SMILES for 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)cccc1-2.

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

The InChIKey is IRPBHGKZZDLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5/c46-28-30-17-22-38-39-16-8-15-37(41(39)45(40(38)26-30)23-5-2-6-24-45)34-12-7-13-35(27-34)44-49-42(32-10-3-1-4-11-32)48-43(50-44)33-20-18-31(19-21-33)36-14-9-25-47-29-36/h1,3-4,7-22,25-27,29H,2,5-6,23-24H2.

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

8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 643.79 g/mol, XLogP of 10.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).