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

C46H34N4 — CID 171440433

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

5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440433) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440433
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)cccc1C21CCCCC1
• InChI: InChI=1S/C46H34N4/c47-30-31-20-25-40-39(28-31)42-38(18-11-19-41(42)46(40)26-8-3-9-27-46)37-17-10-16-36(29-37)32-21-23-35(24-22-32)45-49-43(33-12-4-1-5-13-33)48-44(50-45)34-14-6-2-7-15-34/h1-2,4-7,10-25,28-29H,3,8-9,26-27H2
• InChIKey: VDLKEBPRDQICQK-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440433) is 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c3)cccc1C21CCCCC1.

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

The InChIKey is VDLKEBPRDQICQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c47-30-31-20-25-40-39(28-31)42-38(18-11-19-41(42)46(40)26-8-3-9-27-46)37-17-10-16-36(29-37)32-21-23-35(24-22-32)45-49-43(33-12-4-1-5-13-33)48-44(50-45)34-14-6-2-7-15-34/h1-2,4-7,10-25,28-29H,3,8-9,26-27H2.

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

5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 642.81 g/mol, XLogP of 11.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).